Molecule card · MolClass #32496
7968772
7968772: 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
- 7968772Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32496
- InChIKey
- XHHXTCSRECRYGN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC(=O)n3nc(N)cc3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C17H15ClN4O2/c1-24-14-4-2-3-13(9-14)20-17(23)22-15(10-16(19)21-22)11-5-7-12(18)8-6-11/h2-10H,1H3,(H2,19,21)(H,20,23)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)n1[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.78 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.563
- 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 · 7968772