Molecule card · MolClass #24734
5340-0647
5340-0647: 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
- 5340-0647Compound aggregation · compound_name
- MolClass ID
- 24734
- InChIKey
- XARBPNLWLGOIKZ-UKTHLTGXSA-N
- Canonical SMILES
- O=C(C=C1Nc2ccccc2(OC1(=O)))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H10ClNO3/c17-11-7-5-10(6-8-11)14(19)9-13-16(20)21-15-4-2-1-3-12(15)18-13/h1-9,18H/b13-9+
- Stored Murcko scaffold
- O1[CH]C(=C[CH]c2ccccc2)Nc3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.784
- 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 · 5340-0647