Molecule card · MolClass #23574

ZINC16033373

ZINC16033373: 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: ZINC16033373Metabolite Likeness · compound_name
MolClass ID: 23574
InChIKey: AWYOOIYUHHQJBN-UAFMIMERSA-N
Canonical SMILES: Cc1cc(ccc1N4C(=O)C5C2C=CC=NN2C(C(=O)Nc3ccccc3)C5(C4(=O)))[N+](=O)[O-]
Standard InChI: InChI=1S/C23H19N5O5/c1-13-12-15(28(32)33)9-10-16(13)26-22(30)18-17-8-5-11-24-27(17)20(19(18)23(26)31)21(29)25-14-6-3-2-4-7-14/h2-12,17-20H,1H3,(H,25,29)/t17-,18-,19-,20-/m1/s1
Stored Murcko scaffold: N1=CC=CC2N1C([CH]Nc3ccccc3)C4[CH]N([CH]C24)c5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.879; 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 · ZINC16033373