Molecule card · MolClass #49891
22415414
22415414: 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
- 22415414Mitochondrial Fusion · compound_name
- MolClass ID
- 49891
- InChIKey
- CAMCCOHFUWSHGW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(NC(NCCc1ccccc1)=S)c(C)c2
- Standard InChI
- InChI=1S/C17H20N2S/c1-13-8-9-16(14(2)12-13)19-17(20)18-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCCc2ccccc2
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.
- 14746047#35248
- 24795931#49525
- 24797359#49556
- 24793381#49570
- 24794099#49582
- 24789173#49662
- 24797423#49729
- 22415417#49889
- 17510677#50520
- 17433567#50744
- 17433140#50784
- 17413963#50927
- 17414163#50960
- 14736909#51551
- 14736509#51575
- 14733698#51652
- 24831436#52563
- RDR 00093#81132
- COc1ccc(CCNC(=S)Nc2cccc(c2)C(F)(F)F)cc1OC#154369
- COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1#154812
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.222
- 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 · 22415414