Molecule card · MolClass #30259
49716065
49716065: 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
- 49716065Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30259
- InChIKey
- FBJYXMQJIKNTJV-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(cc3(NC(=O)CSC2=NN1CCCC(=O)N=C1S2))Cl
- Standard InChI
- InChI=1S/C15H15ClN4O3S2/c1-23-11-5-4-9(16)7-10(11)17-13(22)8-24-15-19-20-6-2-3-12(21)18-14(20)25-15/h4-5,7H,2-3,6,8H2,1H3,(H,17,22)
- Stored Murcko scaffold
- N=1[CH]CCCN2N=C(SC12)SC[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.89 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.289
- 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 · 49716065