Molecule card · MolClass #50513
17510912
17510912: 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
- 17510912Mitochondrial Fusion · compound_name
- MolClass ID
- 50513
- InChIKey
- NCEZIURPZLSTRB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(N2CCN(CC2)c3cccc(C)c3(C))=S
- Standard InChI
- InChI=1S/C19H23N3O2S2/c1-13-5-4-6-16(14(13)2)21-8-10-22(11-9-21)19(25)20-15-7-12-26-17(15)18(23)24-3/h4-7,12H,8-11H2,1-3H3,(H,20,25)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]N2CCN(c3ccccc3)CC2
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.
- 17510904#50514
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.72
- 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 · 17510912