Molecule card · MolClass #28673
4249836
4249836: 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
- 4249836Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28673
- InChIKey
- HODOSJNSRPXYBH-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc2C(=O)CCc2(c1)
- Standard InChI
- InChI=1S/C9H9NO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4,10H2
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 147.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.758
- 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 · 4249836