Structure of molecule 23731

Molecule card · MolClass #23731

ZINC06231241

ZINC06231241: 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
ZINC06231241Metabolite Likeness · compound_name
MolClass ID
23731
InChIKey
SARBGMZDABSEEL-ARJAWSKDSA-N
Canonical SMILES
O=C3NC(=O)C(=CC=CC2=COc1ccccc1C2(=O))C(=O)N3
Standard InChI
InChI=1S/C16H10N2O5/c19-13-9(8-23-12-7-2-1-5-10(12)13)4-3-6-11-14(20)17-16(22)18-15(11)21/h1-8H,(H2,17,18,20,21,22)/b4-3-
Stored Murcko scaffold
O1C=C(C=CC=C2[CH]N[CH]N[CH]2)[CH]c3ccccc13

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.

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
101.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.262 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.75
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 · ZINC06231241