Molecule card · MolClass #32091
4240809
4240809: 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
- 4240809Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32091
- InChIKey
- WHTKINMLPLRGKM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nc4C(=O)N(C)c2ccccc2c4(o3)
- Standard InChI
- InChI=1S/C18H14N2O2/c1-11-7-9-12(10-8-11)17-19-15-16(22-17)13-5-3-4-6-14(13)20(2)18(15)21/h3-10H,1-2H3
- Stored Murcko scaffold
- n1cc2nc(oc2c3ccccc13)-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.513
- 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 · 4240809