Molecule card · MolClass #34623
24816744
24816744: 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
- 24816744Antifungal Pump Inhibitors · compound_name24816744Mitochondrial Fusion · compound_name
- MolClass ID
- 34623
- InChIKey
- WEKYVNZJKJRZGI-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc1ccccc1n3(CCNC(=O)c2ccc(o2)Br)
- Standard InChI
- InChI=1S/C16H15BrN2O2/c1-11-10-12-4-2-3-5-13(12)19(11)9-8-18-16(20)14-6-7-15(17)21-14/h2-7,10H,8-9H2,1H3,(H,18,20)
- Stored Murcko scaffold
- o1cccc1[CH]NCCn2ccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.44
- 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 · 24816744
Mitochondrial Fusion
Dataset #19 · 24816744