Molecule card · MolClass #30648
3713428
3713428: 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
- 3713428Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30648
- InChIKey
- ACNODOYOSGDNOD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c2ccc(nn2)n3ccnc3
- Standard InChI
- InChI=1S/C12H12N6/c1-9-7-10(2)18(16-9)12-4-3-11(14-15-12)17-6-5-13-8-17/h3-8H,1-2H3
- Stored Murcko scaffold
- n1nc(ccc1-n2nccc2)-n3cncc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.764
- 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 · 3713428