Molecule card · MolClass #26360
24841448
24841448: 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
- 24841448Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26360
- InChIKey
- Not recorded
- Canonical SMILES
- CC3CC=CC4C6OC6(C)(C(C)C5C(Cc1c[nH]c2ccccc12)NC(=O)C45(C(=O)C=CC(=O)C(O)C(C)=C3))
- Standard InChI
- null
- Stored Murcko scaffold
- O1C2CC3C(N[CH]C43[CH]C=C[CH]CC=CCCC=CC4C12)Cc5c[nH]c6ccccc65
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.
- 24841448#48893
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 528.64 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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 · 24841448