Molecule card · MolClass #34022
87349234
87349234: 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
- 87349234Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34022
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)N(C(C)C)C(=O)C3CC(CC(=O)NCc1ccco1)C(=O)N4CCc2c5ccc(cc5([nH]c2C34(C)))c6ccco6
- Standard InChI
- null
- Stored Murcko scaffold
- o1cccc1-c2ccc3c(c2)[nH]c4c3CCN5[CH]C(C[CH]NCc6occc6)CCC45
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 584.706 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.348
- 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 · 87349234