Molecule card · MolClass #33730
24794883
24794883: 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
- 24794883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33730
- InChIKey
- QDNUXYCWZSDOGV-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c(ncn2(CCNC=1CCCCCN=1))N(C)C3(=O)
- Standard InChI
- InChI=1S/C15H22N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11/h10H,3-9H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)CCNC3=NCCCCC3
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
- 82.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.511
- 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 · 24794883