Molecule card · MolClass #50463
17513514
17513514: 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
- 17513514Mitochondrial Fusion · compound_name
- MolClass ID
- 50463
- InChIKey
- PTQLQVYOKXZJGW-DHDCSXOGSA-N
- Canonical SMILES
- COc2ccc3cc(C=C1C(=O)NC(=S)S1)c(nc3(c2))N4CCOCC4
- Standard InChI
- InChI=1S/C18H17N3O3S2/c1-23-13-3-2-11-8-12(9-15-17(22)20-18(25)26-15)16(19-14(11)10-13)21-4-6-24-7-5-21/h2-3,8-10H,4-7H2,1H3,(H,20,22,25)/b15-9-
- Stored Murcko scaffold
- n1c2ccccc2cc(C=C3S[CH]N[CH]3)c1N4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.397
- 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 · 17513514