Molecule card · MolClass #32114
4254963
4254963: 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
- 4254963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32114
- InChIKey
- ARFGRAMJYMBZTN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C=3N=C2N(CCCS2)C(=O)C=3(C#N)
- Standard InChI
- InChI=1S/C16H15N3O2S/c1-2-21-12-6-4-11(5-7-12)14-13(10-17)15(20)19-8-3-9-22-16(19)18-14/h4-7H,2-3,8-9H2,1H3
- Stored Murcko scaffold
- N1=C2SCCCN2[CH]C=C1c3ccccc3
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.
- 4241195#52214
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.25
- 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 · 4254963