Molecule card · MolClass #10235
2999507
2999507: 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
- 2999507HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10235
- InChIKey
- LCWAXFDFQCIKKI-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c4ccccc4(nc3(C(C#N)C=2C(=O)N(c1ccccc1)C(=O)C=2Cl))
- Standard InChI
- InChI=1S/C20H13ClN4O2/c1-24-15-10-6-5-9-14(15)23-18(24)13(11-22)16-17(21)20(27)25(19(16)26)12-7-3-2-4-8-12/h2-10,13H,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Cc3ccn(c3)-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.797 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.378
- 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 · 2999507