Molecule card · MolClass #28718
17403161
17403161: 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
- 17403161Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28718
- InChIKey
- CYFVVKOTMFUSNH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2C(CCN2(c1ccccc1))Nc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H18ClN3O/c1-13(22)21-17(19-15-9-7-14(18)8-10-15)11-12-20(21)16-5-3-2-4-6-16/h2-10,17,19H,11-12H2,1H3
- Stored Murcko scaffold
- [N]1N(c2ccccc2)CCC1Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.798 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.011
- 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 · 17403161