Molecule card · MolClass #50468
17513007
17513007: 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
- 17513007Mitochondrial Fusion · compound_name
- MolClass ID
- 50468
- InChIKey
- CGAFUKHGBRRBDA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc2c(c(N)c(C(=O)c1ccccc1)s2)c4CCCCc34
- Standard InChI
- InChI=1S/C19H18N2OS/c1-11-13-9-5-6-10-14(13)15-16(20)18(23-19(15)21-11)17(22)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10,20H2,1H3
- Stored Murcko scaffold
- n1cc2c(c3cc(sc13)[CH]c4ccccc4)CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.316
- 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 · 17513007