Molecule card · MolClass #32234
17507878
17507878: 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
- 17507878Antifungal Pump Inhibitors · compound_name17507878Mitochondrial Fusion · compound_name
- MolClass ID
- 32234
- InChIKey
- SMABEUWQIVNBPR-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2cccc3NC(Nc(c1)c23)c4ccc(Br)s4
- Standard InChI
- InChI=1S/C15H11BrN2S/c16-13-8-7-12(19-13)15-17-10-5-1-3-9-4-2-6-11(18-15)14(9)10/h1-8,15,17-18H
- Stored Murcko scaffold
- s1cccc1C2Nc3cccc4cccc(N2)c43
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.
- 17387538#47798
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.805
- 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 · 17507878
Mitochondrial Fusion
Dataset #19 · 17507878