Molecule card · MolClass #47151
24782363
24782363: 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
- 24782363Mitochondrial Fusion · compound_name
- MolClass ID
- 47151
- InChIKey
- VQALDGHPNMEVPF-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(NNC(=O)c1ccccn1)C(=O)N2c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C16H13BrN4O3/c17-10-4-6-11(7-5-10)21-14(22)9-13(16(21)24)19-20-15(23)12-3-1-2-8-18-12/h1-8,13,19H,9H2,(H,20,23)
- Stored Murcko scaffold
- n1ccccc1[CH]NNC2[CH]N([CH]C2)c3ccccc3
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.
- 24782660#47129
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.769
- 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.
Mitochondrial Fusion
Dataset #19 · 24782363