Molecule card · MolClass #12945

1916957

1916957: 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: 12945
InChIKey: SDKCFYSLXFTSBP-UHFFFAOYSA-N
Canonical SMILES: CC(C)(CNCC(O)COc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4))NCc5ccccc5
Standard InChI: InChI=1S/C30H42N2O2/c1-29(2,32-18-22-6-4-3-5-7-22)21-31-19-27(33)20-34-28-10-8-26(9-11-28)30-15-23-12-24(16-30)14-25(13-23)17-30/h3-11,23-25,27,31-33H,12-21H2,1-2H3
Stored Murcko scaffold: O(c1ccc(cc1)C23CC4CC(CC(C4)C2)C3)CCCNCCNCc5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.849; 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 · 1916957