Molecule card · MolClass #26303

49669917

49669917: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 49669917Antifungal Pump Inhibitors · compound_name
MolClass ID: 26303
InChIKey: GCPWRAPSDFLJDR-IBGZPJMESA-N
Canonical SMILES: COC1=CC=C3C(=CC1(=O))C(CCc2cc(OC)c(OC)c(OC)c23)N(C)CC#CCO
Standard InChI: InChI=1S/C25H29NO6/c1-26(12-6-7-13-27)19-10-8-16-14-22(30-3)24(31-4)25(32-5)23(16)17-9-11-21(29-2)20(28)15-18(17)19/h9,11,14-15,19,27H,8,10,12-13H2,1-5H3/t19-/m0/s1
Stored Murcko scaffold: C1=CC=C2c3ccccc3CCCC2=C[CH]1

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 00810#292
Trimethylcolchicinic acid#1484
Colchicine#1635
477-30-5#3054
477-30-5#8917
53278#11213
49669494#28580
COc1cc2CCC(N)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#155254
COc1cc2CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#156476

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.637; 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 · 49669917