Structure of molecule 23832

Molecule card · MolClass #23832

ZINC09288084

ZINC09288084: 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
ZINC09288084Metabolite Likeness · compound_name
MolClass ID
23832
InChIKey
BBDAVJSRJUESTN-HXUWFJFHSA-N
Canonical SMILES
C=CCN3C(=O)N(c1ccc(cc1)OC)C(=O)C3(CC(=O)Nc2cccc(c2)C(=O)OCC)
Standard InChI
InChI=1S/C24H25N3O6/c1-4-13-26-20(22(29)27(24(26)31)18-9-11-19(32-3)12-10-18)15-21(28)25-17-8-6-7-16(14-17)23(30)33-5-2/h4,6-12,14,20H,1,5,13,15H2,2-3H3,(H,25,28)/t20-/m1/s1
Stored Murcko scaffold
[N]1[CH]N([CH]C1C[CH]Nc2ccccc2)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
105.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.473 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.42
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 · ZINC09288084