Molecule card · MolClass #10864
664315
664315: 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
- 664315HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10864
- InChIKey
- LGEGMRVMGQEHDS-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3nc(Cc2cccc1ccccc12)oc3N4CCN(CC4)Cc5ccc6OCOc6(c5)
- Standard InChI
- InChI=1S/C27H24N4O3/c28-16-23-27(34-26(29-23)15-21-6-3-5-20-4-1-2-7-22(20)21)31-12-10-30(11-13-31)17-19-8-9-24-25(14-19)33-18-32-24/h1-9,14H,10-13,15,17-18H2
- Stored Murcko scaffold
- n1cc(oc1Cc2cccc3ccccc32)N4CCN(Cc5ccc6OCOc6c5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.593
- 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 · 664315