Molecule card · MolClass #29152
24785114
24785114: 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
- 24785114Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29152
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(c(C)c1(C))C4c5[nH]c2ccccc2c5(CCN4(CCCn3cccn3))
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccn1CCCN2CCc3c4ccccc4[nH]c3C2c5ccccc5
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 46.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.544 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.911
- 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 · 24785114