Molecule card · MolClass #23459

ZINC14824166

ZINC14824166: 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: ZINC14824166Metabolite Likeness · compound_name
MolClass ID: 23459
InChIKey: FDESYNZCSDCHOM-ICGHYTOHSA-O
Canonical SMILES: CC(C)C(=O)C6=Nc1ccccc1C(=O)N6(C2CC5(OC2(=O))(c3ccccc3N4C(=O)C(C)[N+]C45))
Standard InChI: InChI=1S/C26H24N4O5/c1-13(2)20(31)21-28-17-10-6-4-8-15(17)23(33)29(21)19-12-26(35-24(19)34)16-9-5-7-11-18(16)30-22(32)14(3)27-25(26)30/h4-11,13-14,19,25,27H,12H2,1-3H3/p+1/t14-,19+,25+,26+/m0/s1
Stored Murcko scaffold: N1=CN([CH]c2ccccc12)C3[CH]OC4(c5ccccc5N6[CH]C[NH2+]C64)C3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.803; 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 · ZINC14824166