Molecule card · MolClass #10412
2172338
2172338: 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
- 2172338HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10412
- InChIKey
- QMDDTWGQSBYSAK-UHFFFAOYSA-N
- Canonical SMILES
- COCCN2C=C(C(=O)OC)C(c1cc(OC)c(OC)c(c1)Br)C(=C2)C(=O)OC
- Standard InChI
- InChI=1S/C20H24BrNO7/c1-25-7-6-22-10-13(19(23)28-4)17(14(11-22)20(24)29-5)12-8-15(21)18(27-3)16(9-12)26-2/h8-11,17H,6-7H2,1-5H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CNC=C2
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 00176#145
- LOPAC 00927#455
- LOPAC 01321#695
- LOPAC 00213#749
- LOPAC 00216#808
- LOPAC 00217#818
- nitrendipine#1228
- Nemadipine-A#2096
- Analog 6#2097
- Analog 1#2098
- AMLODIPINE BESYLATE#2267
- Nemadipine-B#2355
- VI#2366
- Analog 7#2367
- Analog 5#2368
- V#2369
- Analog 19#2370
- IV#2371
- I#2372
- Analog 4#2373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.557
- 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 · 2172338