Molecule card · MolClass #33200
24833754
24833754: 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
- 24833754Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33200
- InChIKey
- PHSKGWBKURXITR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(O)c1)c4onc(C)c4(c2cnn(c2)c3ccccc3)
- Standard InChI
- InChI=1S/C20H17N3O3/c1-13-19(14-11-21-23(12-14)15-6-4-3-5-7-15)20(26-22-13)17-9-8-16(25-2)10-18(17)24/h3-12,24H,1-2H3
- Stored Murcko scaffold
- n1oc(-c2ccccc2)c(c1)-c3cnn(c3)-c4ccccc4
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
- 2
- 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
- 73.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.304
- 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 · 24833754