Molecule card · MolClass #40953
4248786
4248786: 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
- 4248786Mitochondrial Fusion · compound_name
- MolClass ID
- 40953
- InChIKey
- KJQJXNHNFYAHPC-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC(=O)N4N=C(N1CCC(CC1)C(=O)NCc2cccnc2)SC4(=N3)
- Standard InChI
- InChI=1S/C18H20N6O2S/c1-12-9-15(25)24-17(21-12)27-18(22-24)23-7-4-14(5-8-23)16(26)20-11-13-3-2-6-19-10-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H,20,26)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]C2CCN(C3=NN4[CH]C=CN=C4S3)CC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.099
- 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 · 4248786