Molecule card · MolClass #42407
865033
865033: 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
- 865033Mitochondrial Fusion · compound_name
- MolClass ID
- 42407
- InChIKey
- FCBGYDYUJWATKN-VMPITWQZSA-N
- Canonical SMILES
- Cn1nnnc1SCCNCC=Cc2ccccc2
- Standard InChI
- InChI=1S/C13H17N5S/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12/h2-8,14H,9-11H2,1H3/b8-5+
- Stored Murcko scaffold
- n1n[nH]c(n1)SCCNCC=Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.823
- 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 · 865033