Molecule card · MolClass #40996
24829006
24829006: 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
- 24829006Mitochondrial Fusion · compound_name
- MolClass ID
- 40996
- InChIKey
- QGNBTROHHNWVSK-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(CN1CCN(CC1)c2ccccc2)N=C4N3C(=CS4)c5ccccc5
- Standard InChI
- InChI=1S/C23H22N4OS/c28-22-15-19(16-25-11-13-26(14-12-25)20-9-5-2-6-10-20)24-23-27(22)21(17-29-23)18-7-3-1-4-8-18/h1-10,15,17H,11-14,16H2
- Stored Murcko scaffold
- N1=C2SC=C(c3ccccc3)N2[CH]C=C1CN4CCN(c5ccccc5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.854
- 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 · 24829006