Molecule card · MolClass #30633
7978338
7978338: 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
- 7978338Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30633
- InChIKey
- SUXAEUUHEMWNQY-VIZOYTHASA-N
- Canonical SMILES
- CCn3c(C=Nn1cnnc1)nc2ccccc23
- Standard InChI
- InChI=1S/C12H12N6/c1-2-18-11-6-4-3-5-10(11)16-12(18)7-15-17-8-13-14-9-17/h3-9H,2H2,1H3/b15-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2nc3ccccc3[nH]2)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.012
- 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 · 7978338