Molecule card · MolClass #44155
866145
866145: 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
- 866145Mitochondrial Fusion · compound_name
- MolClass ID
- 44155
- InChIKey
- PCPUQBHKNFOVQW-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NC(=O)CSc1nc(ns1)SC)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C16H17N5O2S3/c1-10-13(14(23)21(20(10)2)11-7-5-4-6-8-11)17-12(22)9-25-16-18-15(24-3)19-26-16/h4-8H,9H2,1-3H3,(H,17,22)
- Stored Murcko scaffold
- n1sc(nc1)SC[CH]NC2=CNN([CH]2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.102
- 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 · 866145