Molecule card · MolClass #26412
26728036
26728036: 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
- 26728036Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26412
- InChIKey
- WVWKTWXFFMWOGT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)n2cnc(n2)c3cn(C)nc3(C)
- Standard InChI
- InChI=1S/C11H12N6O/c1-7-4-10(15-18-7)17-6-12-11(14-17)9-5-16(3)13-8(9)2/h4-6H,1-3H3
- Stored Murcko scaffold
- n1occc1-n2nc(nc2)-c3cn[nH]c3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.527
- 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 · 26728036