Molecule card · MolClass #28245
7967585
7967585: 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
- 7967585Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28245
- InChIKey
- ZCWOVGMWBYRYTK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(N1CCCC1)n3nc(C)nc3(n2)
- Standard InChI
- InChI=1S/C11H15N5/c1-8-7-10(15-5-3-4-6-15)16-11(12-8)13-9(2)14-16/h7H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1cnn2c1nccc2N3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.11
- 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 · 7967585