Molecule card · MolClass #2739

111017-06-2

111017-06-2: 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

MolClass ID: 2739
InChIKey: GVNKYYXGDKTHHM-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CCN(C=O)c4cc1ccccc1c(c2(OC))c34
Standard InChI: InChI=1S/C19H17NO3/c1-22-16-10-13-7-8-20(11-21)15-9-12-5-3-4-6-14(12)18(17(13)15)19(16)23-2/h3-6,9-11H,7-8H2,1-2H3
Stored Murcko scaffold: [N]1c2cc3ccccc3c4cccc(c24)CC1

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.122; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 111017-06-2