Molecule card · MolClass #10550
1245164
1245164: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1245164HSP90 PPI Inhibition · compound_name4256865Mitochondrial Fusion · compound_name
- MolClass ID
- 10550
- InChIKey
- VPBLPEAVTDZDRY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(=O)c2csc3CCCCc23
- Standard InChI
- InChI=1S/C15H15NO3S2/c1-19-15(18)13-11(6-7-20-13)16-14(17)10-8-21-12-5-3-2-4-9(10)12/h6-8H,2-5H2,1H3,(H,16,17)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]c2csc3c2CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.705
- 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.
HSP90 PPI Inhibition
Dataset #9 · 1245164
Mitochondrial Fusion
Dataset #19 · 4256865