Molecule card · MolClass #10248
2998454
2998454: 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
- 2998454HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10248
- InChIKey
- ZJNOYQKBMKMKHR-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(C=C(C)N2(CCCn1ccnc1))=S
- Standard InChI
- InChI=1S/C13H17N3S/c1-11-8-13(17)9-12(2)16(11)6-3-5-15-7-4-14-10-15/h4,7-10H,3,5-6H2,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)CCCN2C=C[CH]C=C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.874
- 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 · 2998454