Molecule card · MolClass #13175

1918467

1918467: 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: 13175
InChIKey: PWXIEYTZIYPINE-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc2C(N)C3C(=O)CC(C)(C)CC3(Nc12)
Standard InChI: InChI=1S/C16H18N2O/c1-9-5-4-6-10-14(17)13-11(18-15(9)10)7-16(2,3)8-12(13)19/h4-6H,7-8H2,1-3H3,(H2,17,18)
Stored Murcko scaffold: n1c2ccccc2cc3[CH]CCCc13

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.

1539897#13159
1388347#13168
1918716#13239
1918745#13240
1173064#13389
1920014#13435
14725006#41114
24836677#43311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.496; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1918467