Molecule card · MolClass #48850
17513299
17513299: 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
- 17513299Mitochondrial Fusion · compound_name
- MolClass ID
- 48850
- InChIKey
- VDKNZBXRRLTQHL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N4C(=O)CC(NNc3nc2ccccc2s3)C4(=O)
- Standard InChI
- InChI=1S/C18H16N4O2S/c1-11-6-8-12(9-7-11)22-16(23)10-14(17(22)24)20-21-18-19-13-4-2-3-5-15(13)25-18/h2-9,14,20H,10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NNC3[CH]N([CH]C3)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.398
- 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 · 17513299