Molecule card · MolClass #47221
24834720
24834720: 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
- 24834720Mitochondrial Fusion · compound_name
- MolClass ID
- 47221
- InChIKey
- NMAQDJJQENNZQC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1ccccn12)NNC(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H12BrN5O2S/c16-11-6-4-10(5-7-11)14(23)19-18-13(22)9-24-15-20-17-12-3-1-2-8-21(12)15/h1-8H,9H2,(H,18,22)(H,19,23)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]NN[CH]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.
- 24840946#47091
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.827
- 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 · 24834720