Molecule card · MolClass #16227

1611987

1611987: 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: 16227
InChIKey: YCJMJTOZMPBFNE-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n(n1)c2ccc(cc2)C(=O)C(C#N)c4nc3ccccc3n4(C)
Standard InChI: InChI=1S/C22H19N5O/c1-14-12-15(2)27(25-14)17-10-8-16(9-11-17)21(28)18(13-23)22-24-19-6-4-5-7-20(19)26(22)3/h4-12,18H,1-3H3
Stored Murcko scaffold: n1cccn1-c2ccc(cc2)[CH]Cc3nc4ccccc4[nH]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: 2; 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: 76.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.888; 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.

Auto-fluorescence Prediction
Dataset #13 · 1611987