Molecule card · MolClass #10236
2999375
2999375: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2999375HSP90 PPI Inhibition · compound_name3715852Mitochondrial Fusion · compound_name
- MolClass ID
- 10236
- InChIKey
- IUJMZOWHMWOMAX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(c2cccnc2)c4ccc3cccnc3c4(O)
- Standard InChI
- InChI=1S/C19H16N4O2/c1-12-10-16(23-25-12)22-17(14-5-2-8-20-11-14)15-7-6-13-4-3-9-21-18(13)19(15)24/h2-11,17,24H,1H3,(H,22,23)
- Stored Murcko scaffold
- n1cccc(c1)C(Nc2nocc2)c3ccc4cccnc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 2999375
Mitochondrial Fusion
Dataset #19 · 3715852