Molecule card · MolClass #13384

1699880

1699880: 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: 13384
InChIKey: RELZNYSCNUGDRH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N2c4ccccc4(Oc1cc3ccccc3(cc12))
Standard InChI: InChI=1S/C18H13NO2/c1-12(20)19-15-8-4-5-9-17(15)21-18-11-14-7-3-2-6-13(14)10-16(18)19/h2-11H,1H3
Stored Murcko scaffold: [N]1c2ccccc2Oc3cc4ccccc4cc13

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.709; 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.

Xenopus Actin Polymerization
Dataset #12 · 1699880