Molecule card · MolClass #33922
24800795
24800795: 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
- 24800795Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33922
- InChIKey
- GNCFARILVWEPLI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)Cc4nnc(CCC(=O)NC(C2CC2)C3CC3)o4
- Standard InChI
- InChI=1S/C21H27N3O4/c1-26-16-7-8-17(27-2)15(11-16)12-20-24-23-19(28-20)10-9-18(25)22-21(13-3-4-13)14-5-6-14/h7-8,11,13-14,21H,3-6,9-10,12H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH]NC(C3CC3)C4CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.443
- 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 · 24800795