Molecule card · MolClass #9882
5386447
5386447: 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
- 5386447HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9882
- InChIKey
- VPEASJIRGSVXBF-UHFFFAOYSA-N
- Canonical SMILES
- Cc5cc(O)cc(O)c5(NC=3C(=O)C=c4oc2=CC(=O)C(Nc1c(C)cc(O)cc1(O))=C(C)c2c4(C=3(C)))
- Standard InChI
- InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3
- Stored Murcko scaffold
- o1c2ccc(cc2c3cc(ccc13)Nc4ccccc4)Nc5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.051
- 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 · 5386447