Molecule card · MolClass #34468
47203482
47203482: 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
- 47203482Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34468
- InChIKey
- QTGDVOOEMHTAPS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc2nc(nc(n2)Cl)NC(C)(C)C
- Standard InChI
- InChI=1S/C14H18ClN5/c1-9-5-7-10(8-6-9)16-12-17-11(15)18-13(19-12)20-14(2,3)4/h5-8H,1-4H3,(H2,16,17,18,19,20)
- Stored Murcko scaffold
- n1cnc(nc1)Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.78 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.661
- 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 · 47203482