Molecule card · MolClass #12704

1210031

1210031: 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: 12704
InChIKey: MBOSLJJAFXHOQG-UHFFFAOYSA-N
Canonical SMILES: CCOc3ccccc3(NC(=O)CC2C(=O)Nc1ccccc1S2)
Standard InChI: InChI=1S/C18H18N2O3S/c1-2-23-14-9-5-3-7-12(14)19-17(21)11-16-18(22)20-13-8-4-6-10-15(13)24-16/h3-10,16H,2,11H2,1H3,(H,19,21)(H,20,22)
Stored Murcko scaffold: S1c2ccccc2N[CH]C1C[CH]Nc3ccccc3

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.

1531696#12676
22415625#34794

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.319; 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 · 1210031