Molecule card · MolClass #30988

14728708

14728708: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14728708Antifungal Pump Inhibitors · compound_name
14728708Mitochondrial Fusion · compound_name
MolClass ID: 30988
InChIKey: FLSWTLDSOZMTGJ-DTQOPSCESA-N
Canonical SMILES: CCCNC(=O)OCC3OC(CCON=CCC1C=CC(OC(C)=O)C(COC(C)=O)O1)C=CC3(Oc2ccc(cc2)OC)
Standard InChI: InChI=1S/C31H42N2O11/c1-5-16-32-31(36)39-20-30-28(42-24-8-6-23(37-4)7-9-24)13-11-26(44-30)15-18-40-33-17-14-25-10-12-27(41-22(3)35)29(43-25)19-38-21(2)34/h6-13,17,25-30H,5,14-16,18-20H2,1-4H3,(H,32,36)/b33-17+/t25-,26-,27-,28-,29+,30+/m0/s1
Stored Murcko scaffold: N(OCCC1OCC(Oc2ccccc2)C=C1)=CCC3OCCC=C3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.673 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.402; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14728708
Mitochondrial Fusion
Dataset #19 · 14728708