Molecule card · MolClass #5126

613-65-0

613-65-0: 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: 5126
InChIKey: RGYAGKVUDLVFOW-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)N=Nc2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C18H17N3/c1-21(2)18-11-9-16(10-12-18)19-20-17-8-7-14-5-3-4-6-15(14)13-17/h3-13H,1-2H3
Stored Murcko scaffold: N(=Nc1ccc2ccccc2c1)c3ccccc3

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.

4548-53-2#3947
3567-66-6#5611
4548-53-2#7991
613-65-0#8435
3567-66-6#8859
1913669#17873
49731946#26944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.615; 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.

Toxicity Benchmark
Dataset #5 · 613-65-0