Molecule card · MolClass #10844
664897
664897: 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
- 664897HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10844
- InChIKey
- MVSMAYUECPPYMV-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CCNc3oc(Cc2cccc1ccccc12)nc3(C#N))cc4(OC)
- Standard InChI
- InChI=1S/C25H23N3O3/c1-29-22-11-10-17(14-23(22)30-2)12-13-27-25-21(16-26)28-24(31-25)15-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14,27H,12-13,15H2,1-2H3
- Stored Murcko scaffold
- n1cc(oc1Cc2cccc3ccccc32)NCCc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.498
- 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 · 664897