Molecule card · MolClass #33609
17403248
17403248: 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
- 17403248Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33609
- InChIKey
- IVGPERNMRHQKAO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C11H19Cl3N2O2/c1-7(2)9(17)16-10(11(12,13)14)15-6-8-4-3-5-18-8/h7-8,10,15H,3-6H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- O1CCCC1
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.
- LOPAC 01074#781
- 97-99-4#4202
- 96-47-9#4672
- 109-99-9#5918
- 9005-65-6#6027
- 16817#9689
- HMDB03224#24095
- HMDB12285#24286
- 103746130#25148
- 103730562#25152
- 14719303#29463
- 3712778#48793
- [ClH-].CC1OC(CC1O)C[N+](C)(C)C#154008
- OC1COC(O)C1O#156551
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 50.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.64 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.233
- 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 · 17403248