Molecule card · MolClass #13058

1478246

1478246: 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: 13058
InChIKey: MLKJEDFDDMZOQL-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)N1CN(CN2C(=O)N(C)C3(C12))C(C)(C)C
Standard InChI: InChI=1S/C12H21N5O2/c1-12(2,3)15-6-16-9-8(13(4)10(16)18)14(5)11(19)17(9)7-15/h8-9H,6-7H2,1-5H3
Stored Murcko scaffold: [N]1[CH]N2CNCN3[CH][N]C1C23

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.203; 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 · 1478246