Molecule card · MolClass #39707
17513254
17513254: 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
- 17513254Mitochondrial Fusion · compound_name
- MolClass ID
- 39707
- InChIKey
- YBBPQSODVBZFET-XNTDXEJSSA-N
- Canonical SMILES
- Cc2cc(C=C1C(=O)NC(N(C)C1(=O))=S)c(C)n2C3CCCCC3
- Standard InChI
- InChI=1S/C18H23N3O2S/c1-11-9-13(12(2)21(11)14-7-5-4-6-8-14)10-15-16(22)19-18(24)20(3)17(15)23/h9-10,14H,4-8H2,1-3H3,(H,19,22,24)/b15-10+
- Stored Murcko scaffold
- [N]1[CH]N[CH]C([CH]1)=Cc2ccn(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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.404
- 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 · 17513254