Molecule card · MolClass #10624
892929
892929: 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
- 892929HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10624
- InChIKey
- KGKAWEGBSNFGMT-UHFFFAOYSA-N
- Canonical SMILES
- CSc1cccc(c1)NC(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C14H14N2OS/c1-18-13-9-5-8-12(10-13)16-14(17)15-11-6-3-2-4-7-11/h2-10H,1H3,(H2,15,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.224
- 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 · 892929