Molecule card · MolClass #10232
2999645
2999645: 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
- 2999645HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10232
- InChIKey
- HHKODPGQVZDKJM-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c1nnc(o1)SCC(=O)Nc2nnc(o2)c3ccccc3)N(C)C
- Standard InChI
- InChI=1S/C17H20N6O3S/c1-4-12(23(2)3)15-20-22-17(26-15)27-10-13(24)18-16-21-19-14(25-16)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,18,21,24)
- Stored Murcko scaffold
- n1nc(oc1)SC[CH]Nc2nnc(o2)-c3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.171
- 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 · 2999645