Molecule card · MolClass #24675

3389-2297

3389-2297: 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

Imported compound names: 3389-2297Compound aggregation · compound_name
MolClass ID: 24675
InChIKey: FHKHVGUGDHMALG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2nc(nc(C)c2(c1))NC=3NC(C)=C(C)C(=O)N=3
Standard InChI: InChI=1S/C16H17N5O/c1-8-5-6-13-12(7-8)11(4)18-15(19-13)21-16-17-10(3)9(2)14(22)20-16/h5-7H,1-4H3,(H2,17,18,19,20,21,22)
Stored Murcko scaffold: N=1[CH]C=CNC1Nc2ncc3ccccc3n2

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.

CCC1=C(C)NC(Nc2nc(C)c3cc(C)c(C)cc3n2)=NC1=O#151475

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.998; 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.

Compound aggregation
Dataset #16 · 3389-2297