Molecule card · MolClass #26775
26660440
26660440: 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
- 26660440Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26775
- InChIKey
- RTTOTCBXASAAPS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1NC(=O)COc1c(n2)Cl
- Standard InChI
- InChI=1S/C7H6ClN3O2/c1-3-9-6(8)5-7(10-3)11-4(12)2-13-5/h2H2,1H3,(H,9,10,11,12)
- Stored Murcko scaffold
- n1cnc2N[CH]COc2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.114
- 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 · 26660440