Molecule card · MolClass #26242
842385
842385: 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
- 842385Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26242
- InChIKey
- OBURCWCCBGTUBS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc4c5cccc(C)c5(NC(c1ccc2OCOc2(c1))n4(n3))
- Standard InChI
- InChI=1S/C19H17N3O2/c1-11-4-3-5-14-15-8-12(2)21-22(15)19(20-18(11)14)13-6-7-16-17(9-13)24-10-23-16/h3-9,19-20H,10H2,1-2H3
- Stored Murcko scaffold
- n1ccc2-c3ccccc3NC(c4ccc5OCOc5c4)n12
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.
- 845394#36590
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.674
- 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 · 842385