Molecule card · MolClass #10288
2958466
2958466: 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
- 2958466HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10288
- InChIKey
- BGBVXEDRBCZGAM-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)NC(=O)C3CC(=O)N2CCCN=C2S3
- Standard InChI
- InChI=1S/C17H21N3O3S/c1-2-10-23-13-6-4-12(5-7-13)19-16(22)14-11-15(21)20-9-3-8-18-17(20)24-14/h4-7,14H,2-3,8-11H2,1H3,(H,19,22)
- Stored Murcko scaffold
- N1=C2SC([CH]Nc3ccccc3)C[CH]N2CCC1
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
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.253
- 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 · 2958466