Molecule card · MolClass #48705
16953738
16953738: 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
- 16953738Mitochondrial Fusion · compound_name
- MolClass ID
- 48705
- InChIKey
- WZPVRRDORZQICN-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NC(=O)CSc1nccn1(C))C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C17H19N5O2S/c1-12-15(19-14(23)11-25-17-18-9-10-20(17)2)16(24)22(21(12)3)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,19,23)
- Stored Murcko scaffold
- n1cc[nH]c1SC[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
- 6
- 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
- 95.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.544
- 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 · 16953738