Molecule card · MolClass #32177
24799318
24799318: 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
- 24799318Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32177
- InChIKey
- FCSOBAZLTPDPRE-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CCc2nnc(CCC(=O)NCC(C)Oc1cccnc1)o2)
- Standard InChI
- InChI=1S/C22H26N4O4/c1-16(29-18-7-5-13-23-15-18)14-24-20(27)10-12-22-26-25-21(30-22)11-9-17-6-3-4-8-19(17)28-2/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NCCOc2cnccc2)CCc3ccccc3
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.119
- 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 · 24799318