Molecule card · MolClass #25767
49647676
49647676: 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
- 49647676Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25767
- InChIKey
- MLIBORQWQWVNCO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2CC3C4C=CC(O)C5Oc1c2C45(CC[N+]3(C)(C))
- Standard InChI
- InChI=1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1
- Stored Murcko scaffold
- O1c2cccc3c2C45CC[NH2+]C(C3)C5C=CCC14
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.62
- 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 · 49647676