Molecule card · MolClass #50132
22406012
22406012: 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
- 22406012Mitochondrial Fusion · compound_name
- MolClass ID
- 50132
- InChIKey
- PFRPPRMXMMBGKS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N3C(N)=C(C(c2ccccc2)C3(=O))c5nc4ccccc4s5
- Standard InChI
- InChI=1S/C24H19N3OS/c1-15-11-13-17(14-12-15)27-22(25)21(20(24(27)28)16-7-3-2-4-8-16)23-26-18-9-5-6-10-19(18)29-23/h2-14,20H,25H2,1H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)C3=CN([CH]C3c4ccccc4)c5ccccc5
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.
- 22404278#50165
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.351
- 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 · 22406012