Molecule card · MolClass #15708

3118374

3118374: 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: 15708
InChIKey: DJNQKGJGWWHXAW-OVCLIPMQSA-N
Canonical SMILES: CCNc1nc(nc(n1)Oc2ccc(cc2)C=NO)OC
Standard InChI: InChI=1S/C13H15N5O3/c1-3-14-11-16-12(20-2)18-13(17-11)21-10-6-4-9(5-7-10)8-15-19/h4-8,19H,3H2,1-2H3,(H,14,16,17,18)/b15-8+
Stored Murcko scaffold: n1cnc(nc1)Oc2ccccc2

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.

895539#10619
4241788#52204

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.351; 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 · 3118374