Molecule card · MolClass #30128
4250607
4250607: 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
- 4250607Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30128
- InChIKey
- PJHONRJWIZWAHZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(N1CCN(CC1)c2ccccc2)n4nnnc4(n3)
- Standard InChI
- InChI=1S/C15H17N7/c1-12-11-14(22-15(16-12)17-18-19-22)21-9-7-20(8-10-21)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
- Stored Murcko scaffold
- n1nc2nccc(n2n1)N3CCN(c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.814
- 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 · 4250607