Molecule card · MolClass #12448

1302719

1302719: 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: 12448
InChIKey: KXQMSXFLOVOINC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2ccccc2(NCNc1ccccc1(C(=O)OC))
Standard InChI: InChI=1S/C17H18N2O4/c1-22-16(20)12-7-3-5-9-14(12)18-11-19-15-10-6-4-8-13(15)17(21)23-2/h3-10,18-19H,11H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)NCNc2ccccc2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.993; 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 · 1302719