Molecule card · MolClass #9961
3410883
3410883: 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
- 3410883HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9961
- InChIKey
- ZXRSVNHYTSSFMN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2cc(ncc2(c1))C=3NCCN=3
- Standard InChI
- InChI=1S/C12H11N3/c1-2-4-10-8-15-11(7-9(10)3-1)12-13-5-6-14-12/h1-4,7-8H,5-6H2,(H,13,14)
- Stored Murcko scaffold
- n1cc2ccccc2cc1C3=NCCN3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.79
- 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 · 3410883