Molecule card · MolClass #7063

62450-07-1

62450-07-1: 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: 7063
InChIKey: RKLLUUKDFRXXRB-UHFFFAOYSA-N
Canonical SMILES: CC1=NC(N)=CC2c3ccccc3(NC12)
Standard InChI: InChI=1S/C12H13N3/c1-7-12-9(6-11(13)14-7)8-4-2-3-5-10(8)15-12/h2-6,9,12,15H,13H2,1H3
Stored Murcko scaffold: N=1C=CC2c3ccccc3NC2C1

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 199.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.719; 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.

Toxicity Benchmark
Dataset #5 · 62450-07-1