Molecule card · MolClass #27977
26725053
26725053: 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
- 26725053Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27977
- InChIKey
- Not recorded
- Canonical SMILES
- CCC=5C2=CCC1C(=O)NC(=O)C1C2C6(C)(C(=NCCc3c[nH]c4ccccc34)OC(=O)N6(C=5(OC(=O)N(CC)CC)))
- Standard InChI
- null
- Stored Murcko scaffold
- N(=C1O[CH]N2C=CC3=CCC4[CH]N[CH]C4C3C12)CCc5c[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.
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
- 133.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 573.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.402
- 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 · 26725053