Molecule card · MolClass #16235

1601331

1601331: 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: 16235
InChIKey: ZEJOYMSRAKMSJD-UHFFFAOYSA-N
Canonical SMILES: COC(CNc1ncnc3c1c(cn3(c2ccc(C)cc2))c4ccccc4)OC
Standard InChI: InChI=1S/C23H24N4O2/c1-16-9-11-18(12-10-16)27-14-19(17-7-5-4-6-8-17)21-22(25-15-26-23(21)27)24-13-20(28-2)29-3/h4-12,14-15,20H,13H2,1-3H3,(H,24,25,26)
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.

1383366#16867
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.675; 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 · 1601331