Molecule card · MolClass #34542
26666766
26666766: 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
- 26666766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34542
- InChIKey
- NUJWIRGJDLIOHG-CIAFOILYSA-N
- Canonical SMILES
- COc1cccc(c1)NC(=O)CC(C)=NNC(=O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C18H18ClN3O3/c1-12(21-22-18(24)15-8-3-4-9-16(15)19)10-17(23)20-13-6-5-7-14(11-13)25-2/h3-9,11H,10H2,1-2H3,(H,20,23)(H,22,24)/b21-12+
- Stored Murcko scaffold
- N(=CC[CH]Nc1ccccc1)N[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.555
- 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 · 26666766