Molecule card · MolClass #12842

1915962

1915962: 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: 12842
InChIKey: IVQJGEWPPNCZGZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)COC(=O)c1ccc(cc1)NC(=O)c3ccc4C(=O)c2ccccc2c4(c3)
Standard InChI: InChI=1S/C25H21NO4/c1-15(2)14-30-25(29)16-7-10-18(11-8-16)26-24(28)17-9-12-21-22(13-17)19-5-3-4-6-20(19)23(21)27/h3-13,15H,14H2,1-2H3,(H,26,28)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc3[CH]c4ccccc4-c3c2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.479; 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 · 1915962