Molecule card · MolClass #17744

1655176

1655176: 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: 17744
InChIKey: DPKKANSRYAZVMF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)Nc1nnnn1C3(c2ccc(cc2)OC)
Standard InChI: InChI=1S/C15H17N5O3/c1-4-23-14(21)12-9(2)16-15-17-18-19-20(15)13(12)10-5-7-11(22-3)8-6-10/h5-8,13H,4H2,1-3H3,(H,16,17,19)
Stored Murcko scaffold: n1nc2NC=CC(c3ccccc3)n2n1

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.

4358-6077#24923
26725847#25887
4257157#32547

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.414; 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 · 1655176