Molecule card · MolClass #16838

1937779

1937779: 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: 16838
InChIKey: WCQWRXYVZMHJGL-XNTDXEJSSA-N
Canonical SMILES: CN2C(=O)N(C)c1cc(ccc12)C=C(C#N)c3nn(c(N)c3(C#N))c4ccccc4
Standard InChI: InChI=1S/C22H17N7O/c1-27-18-9-8-14(11-19(18)28(2)22(27)30)10-15(12-23)20-17(13-24)21(25)29(26-20)16-6-4-3-5-7-16/h3-11H,25H2,1-2H3/b15-10+
Stored Murcko scaffold: n1c(C=Cc2ccc3N[CH]Nc3c2)ccn1-c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.119; 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.

Auto-fluorescence Prediction
Dataset #13 · 1937779