Molecule card · MolClass #37604
864693
864693: 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
- 864693Mitochondrial Fusion · compound_name
- MolClass ID
- 37604
- InChIKey
- GMABSQHMTMQRTP-UHFFFAOYSA-N
- Canonical SMILES
- CC=3C=CC4=NC1=C(C=C(C#N)C(=O)N1c2nccs2)C(=O)N4(C=3)
- Standard InChI
- InChI=1S/C16H9N5O2S/c1-9-2-3-12-19-13-11(15(23)20(12)8-9)6-10(7-17)14(22)21(13)16-18-4-5-24-16/h2-6,8H,1H3
- Stored Murcko scaffold
- n1ccsc1N2[CH]C=CC=3[CH]N4C=CC=CC4=NC32
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.691
- 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 · 864693