Molecule card · MolClass #29400
7965087
7965087: 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
- 7965087Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29400
- InChIKey
- OAQUVBXVNCESJR-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C1(CCN(CC1)c3ccc4nnc(c2ccccc2)n4(n3))N5CCCCC5
- Standard InChI
- InChI=1S/C22H27N7O/c23-21(30)22(28-13-5-2-6-14-28)11-15-27(16-12-22)19-10-9-18-24-25-20(29(18)26-19)17-7-3-1-4-8-17/h1,3-4,7-10H,2,5-6,11-16H2,(H2,23,30)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(ccc13)N4CCC(N5CCCCC5)CC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.619
- 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 · 7965087