Molecule card · MolClass #33557
81066417
81066417: 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
- 81066417Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33557
- InChIKey
- TXDZRQRPSRKJRW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn2cc(cn2)c3cccnc3
- Standard InChI
- InChI=1S/C15H13N3/c1-2-5-13(6-3-1)11-18-12-15(10-17-18)14-7-4-8-16-9-14/h1-10,12H,11H2
- Stored Murcko scaffold
- n1cccc(c1)-c2cnn(c2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.913
- 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 · 81066417