Molecule card · MolClass #9991
3244007
3244007: 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
- 3244007HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9991
- InChIKey
- HSNLMXNAMXJLIR-UHFFFAOYSA-N
- Canonical SMILES
- CCN4C=Nc3c(c(C)c(C(=O)N(Cc1ccc(cc1)N(C)C)Cc2ccco2)s3)C4(=O)
- Standard InChI
- InChI=1S/C24H26N4O3S/c1-5-27-15-25-22-20(23(27)29)16(2)21(32-22)24(30)28(14-19-7-6-12-31-19)13-17-8-10-18(11-9-17)26(3)4/h6-12,15H,5,13-14H2,1-4H3
- Stored Murcko scaffold
- n1cnc2sc(cc2c1)[CH]N(Cc3occc3)Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.601
- 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 · 3244007