Molecule card · MolClass #28035
14733673
14733673: 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
- 14733673Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28035
- InChIKey
- Not recorded
- Canonical SMILES
- CN(N=Cc1c[nH]c2ccccc12)C=3C=NN(C(=O)C=3Cl)c4ccc(F)c(c4)Cl
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1c[nH]c2ccccc12)NC=3C=NN([CH]C3)c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.244
- 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 · 14733673