Molecule card · MolClass #23595

ZINC22438371

ZINC22438371: 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: ZINC22438371Metabolite Likeness · compound_name
MolClass ID: 23595
InChIKey: DPBLGHZRNUGRLA-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)N(C)C1(CCC(C)CC1)c3nnnn3(c2ccccc2(OC))
Standard InChI: InChI=1S/C18H26N6O2/c1-13-9-11-18(12-10-13,23(3)17(25)19-2)16-20-21-22-24(16)14-7-5-6-8-15(14)26-4/h5-8,13H,9-12H2,1-4H3,(H,19,25)
Stored Murcko scaffold: n1nc(n(n1)-c2ccccc2)C3CCCCC3

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.

1982921#15088
7966931#29083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.97; 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.

Metabolite Likeness
Dataset #15 · ZINC22438371