Molecule card · MolClass #9945
4123400
4123400: 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
- 4123400HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9945
- InChIKey
- DFOFJHSDHDLNCY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1C(=O)CCC1(=O))Nc2nc(cs2)c3ccccn3
- Standard InChI
- InChI=1S/C14H12N4O3S/c19-11(7-18-12(20)4-5-13(18)21)17-14-16-10(8-22-14)9-3-1-2-6-15-9/h1-3,6,8H,4-5,7H2,(H,16,17,19)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]CN3[CH]CC[CH]3
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
- 7
- 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
- 120.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.417
- 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 · 4123400