Molecule card · MolClass #18365

1500171

1500171: 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: 18365
InChIKey: YFEKBWASUSCMHS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)Nc2nc3nonc3(nc2(NC(C)C))
Standard InChI: InChI=1S/C16H18N6O3/c1-4-24-16(23)10-5-7-11(8-6-10)18-13-12(17-9(2)3)19-14-15(20-13)22-25-21-14/h5-9H,4H2,1-3H3,(H,17,19,21)(H,18,20,22)
Stored Murcko scaffold: n1onc2nc(cnc12)Nc3ccccc3

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.

24813491#49315
CCN(c1ccccc1)c1nc2nonc2nc1NCCO#151207

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: 115.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.554; 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 · 1500171