Molecule card · MolClass #50397
17512972
17512972: 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
- 17512972Mitochondrial Fusion · compound_name
- MolClass ID
- 50397
- InChIKey
- ACLMVKSGNIJDKR-DHZHZOJOSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(cc1)Cl)NC(NN3CCCCC3(c2cccnc2))=S
- Standard InChI
- InChI=1S/C20H21ClN4OS/c21-17-9-6-15(7-10-17)8-11-19(26)23-20(27)24-25-13-2-1-5-18(25)16-4-3-12-22-14-16/h3-4,6-12,14,18H,1-2,5,13H2,(H2,23,24,26,27)/b11-8+
- Stored Murcko scaffold
- n1cccc(c1)C2N(N[CH]N[CH]C=Cc3ccccc3)CCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.927 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.085
- 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 · 17512972