Molecule card · MolClass #23625

ZINC19910125

ZINC19910125: 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: ZINC19910125Metabolite Likeness · compound_name
MolClass ID: 23625
InChIKey: JHXQBQIJYPFXHW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)Oc2cc(nc(C)n2)n3ncc(C(N)=O)c3(N)
Standard InChI: InChI=1S/C17H18N6O2/c1-9-4-5-10(2)13(6-9)25-15-7-14(21-11(3)22-15)23-16(18)12(8-20-23)17(19)24/h4-8H,18H2,1-3H3,(H2,19,24)
Stored Murcko scaffold: n1cnc(cc1Oc2ccccc2)-n3nccc3

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.

17388598#27363
17387152#31180
14741161#31332
17386368#40440
17388596#42701
17406913#44731

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.694; 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.

Metabolite Likeness
Dataset #15 · ZINC19910125