Molecule card · MolClass #40330
17512987
17512987: 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
- 17512987Mitochondrial Fusion · compound_name
- MolClass ID
- 40330
- InChIKey
- AKYMLOOYTQBRPL-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=4C(=O)NC(c1ccc(o1)c2cccc(c2)Cl)N(c3ccccc3)C=4S
- Standard InChI
- InChI=1S/C21H14ClN3O2S/c22-14-6-4-5-13(11-14)17-9-10-18(27-17)19-24-20(26)16(12-23)21(28)25(19)15-7-2-1-3-8-15/h1-11,19,28H,(H,24,26)
- Stored Murcko scaffold
- o1c(ccc1C2N[CH]C=CN2c3ccccc3)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.875 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.007
- 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 · 17512987