Molecule card · MolClass #13121

1918142

1918142: 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: 13121
InChIKey: MVSJKTQQXQNEHK-PXLXIMEGSA-N
Canonical SMILES: Oc1ccc(cc1)C=NN(Cc2ccccc2)Cc3ccccc3
Standard InChI: InChI=1S/C21H20N2O/c24-21-13-11-18(12-14-21)15-22-23(16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20/h1-15,24H,16-17H2/b22-15+
Stored Murcko scaffold: N(=Cc1ccccc1)N(Cc2ccccc2)Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.952; 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 · 1918142