Molecule card · MolClass #31193
49647945
49647945: 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
- 49647945Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31193
- InChIKey
- SIZZKZXYIRZRTK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2cc(nc(C)c2(cc1(OC)))c3ccc(O)cc3(O)
- Standard InChI
- InChI=1S/C18H17NO4/c1-10-14-9-18(23-3)17(22-2)7-11(14)6-15(19-10)13-5-4-12(20)8-16(13)21/h4-9,20-21H,1-3H3
- Stored Murcko scaffold
- n1cc2ccccc2cc1-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.13
- 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 · 49647945