Molecule card · MolClass #31677
24809210
24809210: 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
- 24809210Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31677
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)C(CCCN1C(=O)c2ccccc2(C1(=O)))(NC(C)=O)c3nn[nH]n3
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)CCCCn2cc3ccccc3c2
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.23
- 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 · 24809210