Molecule card · MolClass #10436
2130281
2130281: 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
- 2130281HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10436
- InChIKey
- XRNDJKQCWIBOHJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc3ccccc3(CN2C(=O)Oc1ccc(C)cc12)
- Standard InChI
- InChI=1S/C19H21NO3/c1-3-4-11-22-17-8-6-5-7-15(17)13-20-16-12-14(2)9-10-18(16)23-19(20)21/h5-10,12H,3-4,11,13H2,1-2H3
- Stored Murcko scaffold
- O1[CH]N(c2ccccc12)Cc3ccccc3
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.
- 2145488#10432
- 651488#11030
- O=C1Oc2ccccc2N1Cc1cccc(c1)C#N#154977
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.545
- 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 · 2130281