Molecule card · MolClass #13179

1117764

1117764: 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: 13179
InChIKey: OVXPZMUENAAPPV-UHFFFAOYSA-N
Canonical SMILES: CN(C)C4CC(NC(=O)C23(CC1CC(CC(C1)C2)C3))c5ccccc5(N4)
Standard InChI: InChI=1S/C22H27N3O/c1-25(2)20-10-19(17-5-3-4-6-18(17)23-20)24-21(26)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,23,24,26)
Stored Murcko scaffold: n1ccc(N[CH]C23CC4CC(CC(C4)C2)C3)c5ccccc15

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.274; 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 · 1117764