Molecule card · MolClass #25257

103478231

103478231: 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

Imported compound names: 103478231Liver Toxcicity · compound_name
MolClass ID: 25257
InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn2cncn2
Standard InChI: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
Stored Murcko scaffold: n1cnn(c1)Cc2ccccc2

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.

24819111#31676
4249743#32503
4245597#38050

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.374; 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.

Liver Toxcicity
Dataset #17 · 103478231