Molecule card · MolClass #39789
14727017
14727017: 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
- 14727017Mitochondrial Fusion · compound_name
- MolClass ID
- 39789
- InChIKey
- XIMYFKZWRYQNAU-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc3C4=C(C(C)(C)N(C(=O)c1ccco1)c23)SSC4=S
- Standard InChI
- InChI=1S/C18H15NO2S3/c1-10-6-4-7-11-13-15(23-24-17(13)22)18(2,3)19(14(10)11)16(20)12-8-5-9-21-12/h4-9H,1-3H3
- Stored Murcko scaffold
- o1cccc1[CH]N2c3ccccc3C=4[CH]SSC4C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.86
- 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 · 14727017