Molecule card · MolClass #12461

1021815

1021815: 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: 12461
InChIKey: YZYQTUBWZGCDLR-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)nnn3(CN2CCOCC2)
Standard InChI: InChI=1S/C11H14N4O/c1-2-4-11-10(3-1)12-13-15(11)9-14-5-7-16-8-6-14/h1-4H,5-9H2
Stored Murcko scaffold: n1nn(c2ccccc12)CN3CCOCC3

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: 2; 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: 43.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 218.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.084; 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 · 1021815