Molecule card · MolClass #23873

ZINC12404034

ZINC12404034: 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: ZINC12404034Metabolite Likeness · compound_name
MolClass ID: 23873
InChIKey: AIUIALDKKDLBQQ-UHFFFAOYSA-N
Canonical SMILES: CC=3C=C(C)N(N=C2C(=O)Nc1ccccc12)C(=O)C=3(C#N)
Standard InChI: InChI=1S/C16H12N4O2/c1-9-7-10(2)20(16(22)12(9)8-17)19-14-11-5-3-4-6-13(11)18-15(14)21/h3-7H,1-2H3,(H,18,19,21)
Stored Murcko scaffold: N(=C1[CH]Nc2ccccc12)N3C=CC=C[CH]3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.484; 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.

Metabolite Likeness
Dataset #15 · ZINC12404034