Molecule card · MolClass #13710

1688790

1688790: 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: 13710
InChIKey: TYCOSDOFOSGBGT-UHFFFAOYSA-N
Canonical SMILES: O=C1CC(NC2CC(=NN12)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C18H13N3O/c22-18-12-15(13-7-3-1-4-8-13)19-17-11-16(20-21(17)18)14-9-5-2-6-10-14/h1-10,12H,11H2
Stored Murcko scaffold: N=1C(=C[CH]N2N=C(c3ccccc3)CC12)c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.089; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1688790