Molecule card · MolClass #29998
24708144
24708144: 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
- 24708144Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29998
- InChIKey
- ADEBKOVLXNNESN-UHFFFAOYSA-N
- Canonical SMILES
- NCCCCc2cn(CC(=O)N1CCNCC1)nn2
- Standard InChI
- InChI=1S/C12H22N6O/c13-4-2-1-3-11-9-18(16-15-11)10-12(19)17-7-5-14-6-8-17/h9,14H,1-8,10,13H2
- Stored Murcko scaffold
- n1nn(cc1)C[CH]N2CCNCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.313
- 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 · 24708144