Molecule card · MolClass #39864
7966969
7966969: 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
- 7966969Mitochondrial Fusion · compound_name
- MolClass ID
- 39864
- InChIKey
- XVYBSOWAOIXVLV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc2CCCCc2(n1))NCc3cccs3
- Standard InChI
- InChI=1S/C14H17N3OS/c18-14(15-8-12-5-3-7-19-12)10-17-9-11-4-1-2-6-13(11)16-17/h3,5,7,9H,1-2,4,6,8,10H2,(H,15,18)
- Stored Murcko scaffold
- n1c2c(cn1C[CH]NCc3sccc3)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.476
- 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 · 7966969