Molecule card · MolClass #10930
660442
660442: 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
- 660442HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10930
- InChIKey
- CMBLACABHYQMGR-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc2c(C1)sc3NC(NC(=O)c23)c4ccccn4
- Standard InChI
- InChI=1S/C15H16N4OS/c1-19-7-5-9-11(8-19)21-15-12(9)14(20)17-13(18-15)10-4-2-3-6-16-10/h2-4,6,13,18H,5,7-8H2,1H3,(H,17,20)
- Stored Murcko scaffold
- n1ccccc1C2N[CH]c3c(sc4c3CCNC4)N2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.683
- 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 · 660442