Molecule card · MolClass #37449
7969986
7969986: 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
- 7969986Mitochondrial Fusion · compound_name
- MolClass ID
- 37449
- InChIKey
- MEXONNBSHNPWOD-UHFFFAOYSA-N
- Canonical SMILES
- O=C5C=CC=C6C1CC(CN(C1)C(c2ccccc2)c4c(O)n3ncnc3s4)CN56
- Standard InChI
- InChI=1S/C22H21N5O2S/c28-18-8-4-7-17-16-9-14(11-26(17)18)10-25(12-16)19(15-5-2-1-3-6-15)20-21(29)27-22(30-20)23-13-24-27/h1-8,13-14,16,19,29H,9-12H2
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3ccccc3)N4CC5C6=CC=C[CH]N6CC(C4)C5
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
- 6
- 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
- 102.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.425
- 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 · 7969986