Molecule card · MolClass #15672

1913272

1913272: 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: 15672
InChIKey: PQHUWDNJDFFRJV-OUKQBFOZSA-N
Canonical SMILES: CN(C)c4nc(C=Cc1ccco1)nc(NC(=O)Nc3cccc2ccccc23)n4
Standard InChI: InChI=1S/C22H20N6O2/c1-28(2)21-25-19(13-12-16-9-6-14-30-16)24-20(26-21)27-22(29)23-18-11-5-8-15-7-3-4-10-17(15)18/h3-14H,1-2H3,(H2,23,24,25,26,27,29)/b13-12+
Stored Murcko scaffold: n1cnc(nc1C=Cc2occc2)N[CH]Nc3cccc4ccccc43

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.746; 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 · 1913272