Molecule card · MolClass #24344
1814-1806
1814-1806: 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
- 1814-1806Compound aggregation · compound_name
- MolClass ID
- 24344
- InChIKey
- ORQIFXXJUUWQKO-ATVHPVEESA-N
- Canonical SMILES
- CCCCCCc3cc(C=C2C(=O)Nc1ccccc12)c(O)cc3(O)
- Standard InChI
- InChI=1S/C21H23NO3/c1-2-3-4-5-8-14-11-15(20(24)13-19(14)23)12-17-16-9-6-7-10-18(16)22-21(17)25/h6-7,9-13,23-24H,2-5,8H2,1H3,(H,22,25)/b17-12-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.255
- 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.
Compound aggregation
Dataset #16 · 1814-1806