Molecule card · MolClass #13116

1043460

1043460: 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: 13116
InChIKey: ZPJOAKSLQZOQOG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4ccccc4(NC(c1ccccc1)c3ccc2CCCNc2c3(O))
Standard InChI: InChI=1S/C24H20N2O3/c1-29-24(28)18-11-5-6-12-20(18)26-21(16-8-3-2-4-9-16)19-14-13-17-10-7-15-25-22(17)23(19)27/h2-15,21,26-27H,1H3
Stored Murcko scaffold: n1cccc2ccc(cc12)C(Nc3ccccc3)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.933; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1043460