Molecule card · MolClass #12931

1916866

1916866: 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: 12931
InChIKey: QQIHKOKIDCHCOB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(NC(=O)CN1CCN(C)CC1)sc(c3(c2ccccc2))Br
Standard InChI: InChI=1S/C20H24BrN3O3S/c1-3-27-20(26)17-16(14-7-5-4-6-8-14)18(21)28-19(17)22-15(25)13-24-11-9-23(2)10-12-24/h4-8H,3,9-13H2,1-2H3,(H,22,25)
Stored Murcko scaffold: s1cc(cc1N[CH]CN2CCNCC2)-c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.024; 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 · 1916866