Molecule card · MolClass #12849

1916029

1916029: 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: 12849
InChIKey: POIZWCASJJNYIO-KPGMTVGESA-N
Canonical SMILES: COc2cc(ccc2(OC(=O)c1ccc(cc1Cl)Cl))C=Nc3ccc(cc3)c5nc4ccc(C)cc4s5
Standard InChI: InChI=1S/C29H20Cl2N2O3S/c1-17-3-11-24-27(13-17)37-28(33-24)19-5-8-21(9-6-19)32-16-18-4-12-25(26(14-18)35-2)36-29(34)22-10-7-20(30)15-23(22)31/h3-16H,1-2H3/b32-16+
Stored Murcko scaffold: N(=Cc1ccc(O[CH]c2ccccc2)cc1)c3ccc(cc3)-c4nc5ccccc5s4

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.026; 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 · 1916029