Molecule card · MolClass #12720

1915267

1915267: 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: 12720
InChIKey: ILRKIKISVKWUOW-RAXLEYEMSA-N
Canonical SMILES: NC=C2C(=O)N(c1ccccc1)c3ccccc23
Standard InChI: InChI=1S/C15H12N2O/c16-10-13-12-8-4-5-9-14(12)17(15(13)18)11-6-2-1-3-7-11/h1-10H,16H2/b13-10-
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccccc32

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.

1411470#12498
1913824#12513
26670883#28268
24805898#28535
17385981#32634
49649434#33039
14741937#41604
14727753#41807
24819644#47739
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21#151241
CCOC(=O)c1c(C)n(c2ccccc2)c2ccc(O)cc21#154342

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.793; 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 · 1915267