Molecule card · MolClass #9873
5389455
5389455: 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
- 5389455HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9873
- InChIKey
- ZMBCOPYNZMWKKD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3=CC(c2ccc(cc2)N(C)C)N4NC=NC4(=N3)
- Standard InChI
- InChI=1S/C20H21N5O/c1-24(2)16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-25(19)20)15-5-4-6-17(11-15)26-3/h4-13,19H,1-3H3,(H,21,22,23)
- Stored Murcko scaffold
- N1=CNN2C1=NC(=CC2c3ccccc3)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.095
- 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 · 5389455