Molecule card · MolClass #32825
56462931
56462931: 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
- 56462931Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32825
- InChIKey
- YOSDDJALTTWSGB-NSHDSACASA-N
- Canonical SMILES
- CC2CN=C(N(C)C)N2(CCC1CCCC1)
- Standard InChI
- InChI=1S/C13H25N3/c1-11-10-14-13(15(2)3)16(11)9-8-12-6-4-5-7-12/h11-12H,4-10H2,1-3H3/t11-/m0/s1
- Stored Murcko scaffold
- N1=CN(CC1)CCC2CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.234
- 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 · 56462931