Molecule card · MolClass #16867

1383366

1383366: 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: 16867
InChIKey: NUYNRPYIRAYXCQ-UHFFFAOYSA-N
Canonical SMILES: CCCCN(C)c4ncnc2c4(c(cn2(c1ccc(cc1)OC))c3ccccc3)
Standard InChI: InChI=1S/C24H26N4O/c1-4-5-15-27(2)23-22-21(18-9-7-6-8-10-18)16-28(24(22)26-17-25-23)19-11-13-20(29-3)14-12-19/h6-14,16-17H,4-5,15H2,1-3H3
Stored Murcko scaffold: n1cnc2c(c1)c(cn2-c3ccccc3)-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.

1601331#16235
K405-0007#24854
17514542#50384
OCCCNc1ncnc2n(cc(c3ccccc3)c12)c1ccc(Br)cc1#151705

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.539; 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 · 1383366