Molecule card · MolClass #31249
865282
865282: 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
- 865282Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31249
- InChIKey
- MDRFVCRGJNMYND-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Oc2ncnc3c4cc(ccc4(oc23))Br
- Standard InChI
- InChI=1S/C17H11BrN2O3/c1-21-11-3-5-12(6-4-11)22-17-16-15(19-9-20-17)13-8-10(18)2-7-14(13)23-16/h2-9H,1H3
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1Oc4ccccc4
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.
- 1985481#15406
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.139
- 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 · 865282