Molecule card · MolClass #11213
53278
53278: 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
- 53278HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11213
- InChIKey
- IAKHMKGGTNLKSZ-MRXNPFEDSA-N
- Canonical SMILES
- COC1=CC=C3C(=CC1(=O))C(CCc2cc(OC)c(OC)c(OC)c23)NC(C)=O
- Standard InChI
- InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1
- Stored Murcko scaffold
- C1=CC=C2c3ccccc3CCCC2=C[CH]1
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.
- LOPAC 00810#292
- Trimethylcolchicinic acid#1484
- Colchicine#1635
- 477-30-5#3054
- 477-30-5#8917
- 49669917#26303
- 49669494#28580
- COc1cc2CCC(N)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#155254
- COc1cc2CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#156476
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.665
- 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 · 53278