Molecule card · MolClass #13240

1918745

1918745: 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: 13240
InChIKey: DJYFJNYSECJBGK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2NC3CC(C)(C)CC(=O)C3(C(N)c2(c1))
Standard InChI: InChI=1S/C16H18N2O/c1-9-4-5-11-10(6-9)15(17)14-12(18-11)7-16(2,3)8-13(14)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
1918467#13175
1918716#13239
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: 2.707; 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 · 1918745