Molecule card · MolClass #35438
4243370
4243370: 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
- 4243370Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35438
- InChIKey
- YLQMSRLRRBDFDY-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(Nc2nnc(Cc1ccccc1)c(O)n2)c(c3)OC
- Standard InChI
- InChI=1S/C18H18N4O3/c1-24-13-8-9-14(16(11-13)25-2)19-18-20-17(23)15(21-22-18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,19,20,22,23)
- Stored Murcko scaffold
- n1nc(cnc1Nc2ccccc2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.835
- 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 · 4243370