Molecule card · MolClass #10011
3242169
3242169: 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
- 3242169HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10011
- InChIKey
- CKILCXCVCLCKBM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)NC(=O)CSC4=Nc2ccccc2C(=O)N4(C3CCCCC3)
- Standard InChI
- InChI=1S/C24H28N4O2S/c1-27(2)18-14-12-17(13-15-18)25-22(29)16-31-24-26-21-11-7-6-10-20(21)23(30)28(24)19-8-4-3-5-9-19/h6-7,10-15,19H,3-5,8-9,16H2,1-2H3,(H,25,29)
- Stored Murcko scaffold
- N1=C(SC[CH]Nc2ccccc2)N([CH]c3ccccc13)C4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.572 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.101
- 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 · 3242169