Molecule card · MolClass #12455

1618454

1618454: 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: 12455
InChIKey: NPDCPMSDPKIAFG-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)c3cc4C(=O)c2ccccc2c4(nn3)
Standard InChI: InChI=1S/C17H10N2O2/c20-11-7-5-10(6-8-11)15-9-14-16(19-18-15)12-3-1-2-4-13(12)17(14)21/h1-9,20H
Stored Murcko scaffold: n1nc-2c(cc1-c3ccccc3)[CH]c4ccccc42

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.

1616278#12996
14729228#47742

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.042; 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 · 1618454