Molecule card · MolClass #13468

1152715

1152715: 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: 13468
InChIKey: ZBGLCMUDJSZBAY-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)Nc2cccc(c2)c3nc4c(C)cccc4(o3)
Standard InChI: InChI=1S/C22H18N2O2/c1-14-6-3-8-16(12-14)21(25)23-18-10-5-9-17(13-18)22-24-20-15(2)7-4-11-19(20)26-22/h3-13H,1-2H3,(H,23,25)
Stored Murcko scaffold: n1c(oc2ccccc12)-c3cccc(c3)N[CH]c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.247; 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 · 1152715