Molecule card · MolClass #32851
26664337
26664337: 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
- 26664337Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32851
- InChIKey
- AASWUWVVKDFAMD-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc3c(c1)nnn3(c2ccccc2)
- Standard InChI
- InChI=1S/C12H10N4/c13-9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h1-8H,13H2
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.753
- 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 · 26664337