Molecule card · MolClass #24449

8004-0279

8004-0279: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 8004-0279Compound aggregation · compound_name
MolClass ID: 24449
InChIKey: MSCJUURDUNFVPB-HYARGMPZSA-N
Canonical SMILES: OC(=O)c1ccc(cc1)N=Cc2ccc(cc2)OCc3ccccc3
Standard InChI: InChI=1S/C21H17NO3/c23-21(24)18-8-10-19(11-9-18)22-14-16-6-12-20(13-7-16)25-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,23,24)/b22-14+
Stored Murcko scaffold: N(=Cc1ccc(OCc2ccccc2)cc1)c3ccccc3

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.

2166-0152#24357
8004-0254#24448

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.616; 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 · 8004-0279