Molecule card · MolClass #13186

1918536

1918536: 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: 13186
InChIKey: AXXYPKDTTHLCKJ-UHFFFAOYSA-N
Canonical SMILES: O=C(CC2(Cc1ccc(cc1)Cl)(C(=O)c3ccccc3(C2(=O))))c4ccccc4
Standard InChI: InChI=1S/C24H17ClO3/c25-18-12-10-16(11-13-18)14-24(15-21(26)17-6-2-1-3-7-17)22(27)19-8-4-5-9-20(19)23(24)28/h1-13H,14-15H2
Stored Murcko scaffold: c1ccc(cc1)[CH]CC2([CH]c3ccccc3[CH]2)Cc4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.856; 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 · 1918536