Molecule card · MolClass #12863

1916168

1916168: 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: 12863
InChIKey: YDJKHVQLADEYIK-WHYMJUELSA-N
Canonical SMILES: O=C(C=Cc1ccccc1)c2ccc(cc2)C(=O)C=Cc3ccccc3
Standard InChI: InChI=1S/C24H18O2/c25-23(17-11-19-7-3-1-4-8-19)21-13-15-22(16-14-21)24(26)18-12-20-9-5-2-6-10-20/h1-18H/b17-11-,18-12-
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]c2ccc([CH]C=Cc3ccccc3)cc2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.402; 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 · 1916168