Molecule card · MolClass #31596
24806228
24806228: 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
- 24806228Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31596
- InChIKey
- NPBBLIKFLHXCBQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)CC(=O)NN=C1CCCCC1
- Standard InChI
- InChI=1S/C12H21N3O2/c1-9(2)13-11(16)8-12(17)15-14-10-6-4-3-5-7-10/h9H,3-8H2,1-2H3,(H,13,16)(H,15,17)
- Stored Murcko scaffold
- [CH]1CCCCC1
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.
- 100-64-1#2629
- NOCAS_M289#4358
- 108-94-1#6761
- 24829719#30461
- 22409724#32692
- 7975613#33582
- 7975503#44324
- CCCC=CC=CC1CC(O)C(O)C(=O)C1C=O#156477
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.933
- 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 · 24806228