Molecule card · MolClass #28084
4263768
4263768: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4263768Antifungal Pump Inhibitors · compound_name4263768Mitochondrial Fusion · compound_name
- MolClass ID
- 28084
- InChIKey
- FCQJIDKQZXICRE-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc1C=C3c4cc(ccc4(N=C3(Oc1c2(O))))Br
- Standard InChI
- InChI=1S/C15H8BrNO3/c16-8-2-3-11-9(6-8)10-5-7-1-4-12(18)13(19)14(7)20-15(10)17-11/h1-6,18-19H
- Stored Murcko scaffold
- N1=C2Oc3ccccc3C=C2c4ccccc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.133 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.415
- 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 · 4263768
Mitochondrial Fusion
Dataset #19 · 4263768