Molecule card · MolClass #39197
846378
846378: 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
- 846378Mitochondrial Fusion · compound_name
- MolClass ID
- 39197
- InChIKey
- WPRYIQPZFHYWSD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN1CC(=O)C(=C1(N))c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C15H17N3OS/c1-2-3-8-18-9-11(19)13(14(18)16)15-17-10-6-4-5-7-12(10)20-15/h4-7H,2-3,8-9,16H2,1H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)C3=CNC[CH]3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.759
- 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 · 846378