Molecule card · MolClass #50833
17431967
17431967: 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
- 17431967Mitochondrial Fusion · compound_name
- MolClass ID
- 50833
- InChIKey
- QJWDINBONDPDRT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Sc2c(C)nn(c2(C))C(=O)C3CC3
- Standard InChI
- InChI=1S/C16H18N2OS/c1-10-4-8-14(9-5-10)20-15-11(2)17-18(12(15)3)16(19)13-6-7-13/h4-5,8-9,13H,6-7H2,1-3H3
- Stored Murcko scaffold
- n1cc(Sc2ccccc2)cn1[CH]C3CC3
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.
- 17414257#50958
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.569
- 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 · 17431967