Molecule card · MolClass #32069
47195682
47195682: 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
- 47195682Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32069
- InChIKey
- XJIZTQKXLNQKIA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)C3=C(O)c2cccnc2N(C)C3(=O)
- Standard InChI
- InChI=1S/C18H18N2O2/c1-10-8-11(2)14(12(3)9-10)15-16(21)13-6-5-7-19-17(13)20(4)18(15)22/h5-9,21H,1-4H3
- Stored Murcko scaffold
- n1cccc2cc(cnc12)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.949
- 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 · 47195682