Molecule card · MolClass #32235
3714208
3714208: 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
- 3714208Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32235
- InChIKey
- JHPXDBNJODZXAM-UHFFFAOYSA-N
- Canonical SMILES
- NC2=C(C(=O)CN2(Cc1ccco1))c3ccccc3
- Standard InChI
- InChI=1S/C15H14N2O2/c16-15-14(11-5-2-1-3-6-11)13(18)10-17(15)9-12-7-4-8-19-12/h1-8H,9-10,16H2
- Stored Murcko scaffold
- o1cccc1CN2C=C([CH]C2)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.274
- 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 · 3714208