Molecule card · MolClass #26188
26664790
26664790: 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
- 26664790Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26188
- InChIKey
- YAUVIWPNPVSOSX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2c3ccccc3(ncn2(n1))
- Standard InChI
- InChI=1S/C11H9N3/c1-8-6-11-9-4-2-3-5-10(9)12-7-14(11)13-8/h2-7H,1H3
- Stored Murcko scaffold
- n1cn2nccc2c3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 183.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.075
- 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 · 26664790