Molecule card · MolClass #30744
17504703
17504703: 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
- 17504703Antifungal Pump Inhibitors · compound_name17504703Mitochondrial Fusion · compound_name
- MolClass ID
- 30744
- InChIKey
- PXFOGHRMLLOBDD-HXXYPFMASA-N
- Canonical SMILES
- O=C3NC(=Cc1ccc(cc1)Br)C(O)=C3(C=NCc2ccccc2)
- Standard InChI
- InChI=1S/C19H15BrN2O2/c20-15-8-6-13(7-9-15)10-17-18(23)16(19(24)22-17)12-21-11-14-4-2-1-3-5-14/h1-10,12,23H,11H2,(H,22,24)/b17-10+,21-12+
- Stored Murcko scaffold
- N(=CC=1[CH]NC(=Cc2ccccc2)C1)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.172
- 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 · 17504703
Mitochondrial Fusion
Dataset #19 · 17504703