Molecule card · MolClass #32199
4246212
4246212: 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
- 4246212Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32199
- InChIKey
- KMUFRORPXFHGMY-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1ccccn1)C3CCc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C16H15NO2/c18-15-12-6-2-1-5-11(12)8-9-13(15)16(19)14-7-3-4-10-17-14/h1-7,10,13,16,19H,8-9H2
- Stored Murcko scaffold
- n1ccccc1CC2[CH]c3ccccc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.384
- 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 · 4246212