Molecule card · MolClass #12778

1915649

1915649: 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: 12778
InChIKey: FGXSOKRJLDRMTA-SSDVNMTOSA-N
Canonical SMILES: CC1CCC(CN1)C(=O)NN=Cc2ccc(o2)c3ccc(C)c(c3)Cl
Standard InChI: InChI=1S/C19H16ClN3O2/c1-12-3-5-14(9-17(12)20)18-8-7-16(25-18)11-22-23-19(24)15-6-4-13(2)21-10-15/h3-11H,1-2H3,(H,23,24)/b22-11+
Stored Murcko scaffold: n1cccc(c1)[CH]NN=Cc2oc(cc2)-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.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.803 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.616; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1915649