Molecule card · MolClass #10244
2998894
2998894: 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
- 2998894HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10244
- InChIKey
- JMORYDPFQCYQGK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(CN1c2ccc3OCCOc3(c2))C(=O)Nc6nc(c4ccco4)c(c5ccco5)s6
- Standard InChI
- InChI=1S/C24H19N3O6S/c28-20-11-14(13-27(20)15-5-6-16-19(12-15)33-10-9-32-16)23(29)26-24-25-21(17-3-1-7-30-17)22(34-24)18-4-2-8-31-18/h1-8,12,14H,9-11,13H2,(H,25,26,29)
- Stored Murcko scaffold
- n1c(sc(-c2occc2)c1-c3occc3)N[CH]C4C[CH]N(c5ccc6OCCOc6c5)C4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.957
- 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 · 2998894