Molecule card · MolClass #32525
4261005
4261005: 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
- 4261005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32525
- InChIKey
- DRQWQDPSMJHCCM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nccn2(CCc1nc(N)nc(N)n1)
- Standard InChI
- InChI=1S/C9H13N7/c1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7/h3,5H,2,4H2,1H3,(H4,10,11,13,14,15)
- Stored Murcko scaffold
- n1cnc(nc1)CCn2cncc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.842
- 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 · 4261005