Molecule card · MolClass #31584
47200360
47200360: 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
- 47200360Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31584
- InChIKey
- BDTMQUOWMAHRJI-UHFFFAOYSA-N
- Canonical SMILES
- COC2C(C)=C(C)C(=O)N2(Cc1ccccc1)
- Standard InChI
- InChI=1S/C14H17NO2/c1-10-11(2)14(17-3)15(13(10)16)9-12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.711
- 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 · 47200360