Molecule card · MolClass #13153

1283195

1283195: 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: 13153
InChIKey: KJJHGGHALYSPOM-UHFFFAOYSA-N
Canonical SMILES: CN(C)C2CC(NC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c3ccccc3(N2)
Standard InChI: InChI=1S/C28H37N3O2/c1-27(2,3)20-15-18(16-21(26(20)33)28(4,5)6)13-14-25(32)30-23-17-24(31(7)8)29-22-12-10-9-11-19(22)23/h9-12,15-17,33H,13-14H2,1-8H3,(H,29,30,32)
Stored Murcko scaffold: n1ccc(N[CH]CCc2ccccc2)c3ccccc13

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.

1223600#13165

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.613 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.067; 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 · 1283195