Molecule card · MolClass #23861

ZINC13716323

ZINC13716323: 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: ZINC13716323Metabolite Likeness · compound_name
MolClass ID: 23861
InChIKey: NVWDECJEYYKPSM-UHFFFAOYSA-N
Canonical SMILES: CCOc4ccc1ccccc1c4(C(=O)Nc2ccc(cc2)CC(=O)NCc3ccccn3)
Standard InChI: InChI=1S/C27H25N3O3/c1-2-33-24-15-12-20-7-3-4-9-23(20)26(24)27(32)30-21-13-10-19(11-14-21)17-25(31)29-18-22-8-5-6-16-28-22/h3-16H,2,17-18H2,1H3,(H,29,31)(H,30,32)
Stored Murcko scaffold: n1ccccc1CN[CH]Cc2ccc(cc2)N[CH]c3cccc4ccccc43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.361; 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 · ZINC13716323