Molecule card · MolClass #31853
85146330
85146330: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 85146330Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31853
- InChIKey
- VHAMVINLSMLPIE-OPYAIIAOSA-N
- Canonical SMILES
- Cc4ccccc4(CN1Cc3cccc2CC(O)C(O)C(CC1(=O))c23)
- Standard InChI
- InChI=1S/C21H23NO3/c1-13-5-2-3-6-15(13)11-22-12-16-8-4-7-14-9-18(23)21(25)17(20(14)16)10-19(22)24/h2-8,17-18,21,23,25H,9-12H2,1H3/t17-,18-,21+/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]CC3c4c(cccc4CCC3)C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.186
- 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 · 85146330