Molecule card · MolClass #31812
14735466
14735466: 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
- 14735466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31812
- InChIKey
- GVTRPYLCWKPTRL-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN(C(C)C(=O)NCc1ccccc1Cl)C(=O)c4c2ccccc2sc34
- Standard InChI
- InChI=1S/C21H18ClN3O2S/c1-12-19-18(15-8-4-6-10-17(15)28-19)21(27)25(24-12)13(2)20(26)23-11-14-7-3-5-9-16(14)22/h3-10,13H,11H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- N1=Cc2sc3ccccc3c2[CH]N1C[CH]NCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.906 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.628
- 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 · 14735466