Molecule card · MolClass #33987
24786196
24786196: 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
- 24786196Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33987
- InChIKey
- ALWFIODDBBOZOB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2(CCCC2)c4noc(CN3CCCN(CC3)C(C)=O)n4
- Standard InChI
- InChI=1S/C22H30N4O2/c1-17-6-8-19(9-7-17)22(10-3-4-11-22)21-23-20(28-24-21)16-25-12-5-13-26(15-14-25)18(2)27/h6-9H,3-5,10-16H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1C2(c3ccccc3)CCCC2)CN4CC[N]CCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.676
- 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 · 24786196