Molecule card · MolClass #40986
7969145
7969145: 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
- 7969145Mitochondrial Fusion · compound_name
- MolClass ID
- 40986
- InChIKey
- PITXGJWJCXVBHV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2CCN(CC2(C))C(=O)CN4C(=O)c3c(C)cc(C)nc3S4
- Standard InChI
- InChI=1S/C22H26N4O2S/c1-14-6-5-7-18(10-14)25-9-8-24(12-17(25)4)19(27)13-26-22(28)20-15(2)11-16(3)23-21(20)29-26/h5-7,10-11,17H,8-9,12-13H2,1-4H3
- Stored Murcko scaffold
- n1cccc2[CH]N(Sc12)C[CH]N3CCN(c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.546
- 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 · 7969145