Molecule card · MolClass #36674
24789713
24789713: 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
- 24789713Mitochondrial Fusion · compound_name
- MolClass ID
- 36674
- InChIKey
- PVPFCMJKVBCGES-UHFFFAOYSA-N
- Canonical SMILES
- C1CN2C(=CSC2(=N1))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C11H9BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2
- Stored Murcko scaffold
- N1=C2SC=C(c3ccccc3)N2CC1
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.
- 856702#35838
- 4243214#36085
- 14740652#36236
- 858258#36454
- Br.Cc1cc(ccc1Cl)C1=CSC2=NCCN21#154203
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.173 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.891
- 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 · 24789713