Molecule card · MolClass #32904
49723875
49723875: 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
- 49723875Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32904
- InChIKey
- VIAIBWPJSBWXLM-UHFFFAOYSA-N
- Canonical SMILES
- CC4CCCC(NC(=O)CN2C(=O)c3cccnc3(Oc1ccc(cc12)Cl))C4(C)
- Standard InChI
- InChI=1S/C22H24ClN3O3/c1-13-5-3-7-17(14(13)2)25-20(27)12-26-18-11-15(23)8-9-19(18)29-21-16(22(26)28)6-4-10-24-21/h4,6,8-11,13-14,17H,3,5,7,12H2,1-2H3,(H,25,27)
- Stored Murcko scaffold
- n1cccc2[CH]N(c3ccccc3Oc12)C[CH]NC4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.898 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.497
- 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 · 49723875