Molecule card · MolClass #33404
24800431
24800431: 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
- 24800431Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33404
- InChIKey
- ZJCRKSNOKPYOCI-UHFFFAOYSA-N
- Canonical SMILES
- COC(c1ccccc1)c4nnc(CCC(=O)NCc2cccc(c2)n3cccn3)o4
- Standard InChI
- InChI=1S/C23H23N5O3/c1-30-22(18-8-3-2-4-9-18)23-27-26-21(31-23)12-11-20(29)24-16-17-7-5-10-19(15-17)28-14-6-13-25-28/h2-10,13-15,22H,11-12,16H2,1H3,(H,24,29)
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH]NCc3cccc(c3)-n4nccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.479
- 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 · 24800431