Molecule card · MolClass #13218

1280846

1280846: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13218
InChIKey: CHTGJTJXFKZQPF-UHFFFAOYSA-N
Canonical SMILES: O=C3c1ccccc1c4nnc2c5ccccc5(CCc2c34)
Standard InChI: InChI=1S/C19H12N2O/c22-19-14-8-4-3-7-13(14)18-16(19)15-10-9-11-5-1-2-6-12(11)17(15)20-21-18/h1-8H,9-10H2
Stored Murcko scaffold: n1nc2-c3ccccc3CCc2c4[CH]c5ccccc5-c14

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.289; 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 · 1280846