Molecule card · MolClass #41286
4248322
4248322: 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
- 4248322Mitochondrial Fusion · compound_name
- MolClass ID
- 41286
- InChIKey
- VXTKTJZUAMCAKX-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4cc(C(=O)N1CCOCC1)sc4(N=C2C=CC=CN23)
- Standard InChI
- InChI=1S/C15H13N3O3S/c19-14-10-9-11(15(20)17-5-7-21-8-6-17)22-13(10)16-12-3-1-2-4-18(12)14/h1-4,9H,5-8H2
- Stored Murcko scaffold
- N=1c2sc(cc2[CH]N3C=CC=CC13)[CH]N4CCOCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.316
- 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 · 4248322