Molecule card · MolClass #50440
17513718
17513718: 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
- 17513718Mitochondrial Fusion · compound_name
- MolClass ID
- 50440
- InChIKey
- ASKWCVANZBJACO-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC2(C#N)(C(c1ccc(cc1)Br)C=3C(=O)CC(C)(C)CC=3(N=C2SC))
- Standard InChI
- InChI=1S/C22H23BrN2OS/c1-5-10-22(13-24)19(14-6-8-15(23)9-7-14)18-16(25-20(22)27-4)11-21(2,3)12-17(18)26/h5-9,19H,1,10-12H2,2-4H3
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)C=3[CH]CCCC13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.715
- 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 · 17513718