Molecule card · MolClass #9835
6097138
6097138: 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
- 6097138HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9835
- InChIKey
- YCNKVVDHPYSQGO-CCEZHUSRSA-N
- Canonical SMILES
- CCCCC=1C=CC(NC=1)=C2C=CC(C)=CC2(=O)
- Standard InChI
- InChI=1S/C16H19NO/c1-3-4-5-13-7-9-15(17-11-13)14-8-6-12(2)10-16(14)18/h6-11,17H,3-5H2,1-2H3/b15-14+
- Stored Murcko scaffold
- C1=C[CH]C(C=C1)=C2C=CC=CN2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.484
- 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 · 6097138