Molecule card · MolClass #13300

1703094

1703094: 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: 13300
InChIKey: RPWLKLZKOBXITE-UHFFFAOYSA-N
Canonical SMILES: COc2cc3c(CC(=O)Nc1ccccc1)c(O)cc(c3(cc2(OC)))N4CCOCC4
Standard InChI: InChI=1S/C24H26N2O5/c1-29-22-12-17-18(13-23(22)30-2)20(26-8-10-31-11-9-26)15-21(27)19(17)14-24(28)25-16-6-4-3-5-7-16/h3-7,12-13,15,27H,8-11,14H2,1-2H3,(H,25,28)
Stored Murcko scaffold: O1CCN(c2ccc(c3ccccc32)C[CH]Nc4ccccc4)CC1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.527; 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 · 1703094