Molecule card · MolClass #13171

1918457

1918457: 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: 13171
InChIKey: BSCUCSOTMBNCOW-GDNBJRDFSA-N
Canonical SMILES: O=C3NC(=O)N(Cc1ccccc1)C(=O)C3(=CNc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C18H14ClN3O3/c19-13-6-8-14(9-7-13)20-10-15-16(23)21-18(25)22(17(15)24)11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,23,25)/b15-10-
Stored Murcko scaffold: c1ccc(cc1)NC=C2[CH]N[CH]N([CH]2)Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.776 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.238; 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 · 1918457