Molecule card · MolClass #29108
4261277
4261277: 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
- 4261277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29108
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(CSc1[nH]c(O)c2ncnc2(n1))NC3CCCCC3
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc-2c[nH]c(nc12)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.
- 4261277#40169
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.355
- 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 · 4261277