Molecule card · MolClass #12432

1913127

1913127: 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: 12432
InChIKey: WOXSFPSXVKWWNB-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1CCC(CC1)=NCc2ccccc2)c3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C26H22N2O/c29-26(24-13-11-23(12-14-24)22-9-5-2-6-10-22)20-28-17-15-25(16-18-28)27-19-21-7-3-1-4-8-21/h1-18H,19-20H2
Stored Murcko scaffold: N(=C1C=CN(C=C1)C[CH]c2ccc(cc2)-c3ccccc3)Cc4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.41; 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 · 1913127