Molecule card · MolClass #52272
3713503
3713503: 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
- 3713503Mitochondrial Fusion · compound_name
- MolClass ID
- 52272
- InChIKey
- GHUOKLVMULNZKL-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN=C(CC1)Nc3nc2CCCCc2s3
- Standard InChI
- InChI=1S/C13H19N3S/c1-2-8-12(14-9-5-1)16-13-15-10-6-3-4-7-11(10)17-13/h1-9H2,(H,14,15,16)
- Stored Murcko scaffold
- n1c(sc2c1CCCC2)NC3=NCCCCC3
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
- 65.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 3713503