Molecule card · MolClass #42512
24815432
24815432: 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
- 24815432Mitochondrial Fusion · compound_name
- MolClass ID
- 42512
- InChIKey
- MQEPZTDNFBKHOA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCc1ccccc1)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C15H15N3O2S/c19-13(16-7-6-11-4-2-1-3-5-11)12-10-17-15-18(14(12)20)8-9-21-15/h1-5,10H,6-9H2,(H,16,19)
- Stored Murcko scaffold
- N=1C=C([CH]NCCc2ccccc2)[CH]N3C1SCC3
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.
- 4240479#45208
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.269
- 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 · 24815432