Molecule card · MolClass #12636

1914843

1914843: 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: 12636
InChIKey: OUFSESIJWLEOSH-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2cccc1ccccc12)NC(NC(Nc3ccccc3)=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C21H18Cl3N3OS/c22-21(23,24)19(27-20(29)25-16-10-2-1-3-11-16)26-18(28)13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12,19H,13H2,(H,26,28)(H2,25,27,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCN[CH]Cc2cccc3ccccc32

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.

1914839#12635
1914868#12639

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.181; 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 · 1914843