Molecule card · MolClass #12488

1913637

1913637: 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: 12488
InChIKey: RDAYYXDDQIJDNZ-UHFFFAOYSA-N
Canonical SMILES: CC1NNC(C)C1C2C(C)NNC2(C)
Standard InChI: InChI=1S/C10H12N4/c1-5-9(6(2)12-11-5)10-7(3)13-14-8(10)4/h1-4H3
Stored Murcko scaffold: N=1N=CC(C1)=C2C=NN=C2

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 188.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.082; 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 · 1913637