Molecule card · MolClass #12783

1584996

1584996: 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: 12783
InChIKey: SBCFDIUULJCCRK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)CSc2ccc(cc2)c3ccc(cc3)SCC(=O)c4ccc(cc4)OC
Standard InChI: InChI=1S/C30H26O4S2/c1-33-25-11-3-23(4-12-25)29(31)19-35-27-15-7-21(8-16-27)22-9-17-28(18-10-22)36-20-30(32)24-5-13-26(34-2)14-6-24/h3-18H,19-20H2,1-2H3
Stored Murcko scaffold: S(c1ccc(cc1)-c2ccc(SC[CH]c3ccccc3)cc2)C[CH]c4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.394; 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 · 1584996