Molecule card · MolClass #11155
419920
419920: 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
- 419920HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11155
- InChIKey
- BMASRXKWMMABRC-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc9c(c1)Oc2cc(O)ccc2C89(OC(=O)c7c(c3ccccc3)c(c4ccccc4)c(c5ccccc5)c(c6ccccc6)c78)
- Standard InChI
- InChI=1S/C44H28O5/c45-31-21-23-33-35(25-31)48-36-26-32(46)22-24-34(36)44(33)42-40(30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)37(27-13-5-1-6-14-27)39(41(42)43(47)49-44)29-17-9-3-10-18-29/h1-26,45-46H
- Stored Murcko scaffold
- O1[CH]c2c(-c3ccccc3)c(-c4ccccc4)c(-c5ccccc5)c(-c6ccccc6)c2C17c8ccccc8Oc9ccccc97
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
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 636.692 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 11.595
- 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 · 419920