Molecule card · MolClass #12938

1916915

1916915: 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: 12938
InChIKey: DFCDBBROKLUYOF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c1CCCCc1sc3(NC(=O)CNC2CCCCC2)
Standard InChI: InChI=1S/C19H28N2O3S/c1-2-24-19(23)17-14-10-6-7-11-15(14)25-18(17)21-16(22)12-20-13-8-4-3-5-9-13/h13,20H,2-12H2,1H3,(H,21,22)
Stored Murcko scaffold: s1c(cc2c1CCCC2)N[CH]CNC3CCCCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.779; 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 · 1916915