Molecule card · MolClass #26395

14728470

14728470: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14728470Antifungal Pump Inhibitors · compound_name
14728470Mitochondrial Fusion · compound_name
MolClass ID: 26395
InChIKey: LXXJBYQKJRJLNP-BVGPSFMHSA-N
Canonical SMILES: CCCC3OC4CC2C5CCC1=CC(=O)C=CC1(C)C5(C(CC2(C)C4(O3)(C(=O)COC(C)=O))OC(C)=O)
Standard InChI: InChI=1S/C29H38O8/c1-6-7-25-36-24-13-21-20-9-8-18-12-19(32)10-11-27(18,4)26(20)22(35-17(3)31)14-28(21,5)29(24,37-25)23(33)15-34-16(2)30/h10-12,20-22,24-26H,6-9,13-15H2,1-5H3/t20?,21?,22?,24-,25?,26?,27+,28+,29-/m1/s1
Stored Murcko scaffold: O1COC2C1CC3C2CCC4C5C=C[CH]C=C5CCC43

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00729#175
Flunisolide#1422
Budesonide#1719
Fluocinonide#1848
FLUOCINONIDE#2218
FLUNISOLIDE#2324
24867460#9412
3177453#11972
3060147#11978
103557069#25220
855535#35573
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO#151963
CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C#155043
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1#155771
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1#155805
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO#156180

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.394; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14728470
Mitochondrial Fusion
Dataset #19 · 14728470