Molecule card · MolClass #23824

ZINC30272743

ZINC30272743: 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: ZINC30272743Metabolite Likeness · compound_name
MolClass ID: 23824
InChIKey: KDGMYFNYQWHOAL-AWEZNQCLSA-O
Canonical SMILES: CC(C)N(C)C(=O)C1CC[N+](CC1)C(C)C(=O)Nc2nc(cs2)c3ccc(F)c(F)c3
Standard InChI: InChI=1S/C22H28F2N4O2S/c1-13(2)27(4)21(30)15-7-9-28(10-8-15)14(3)20(29)26-22-25-19(12-31-22)16-5-6-17(23)18(24)11-16/h5-6,11-15H,7-10H2,1-4H3,(H,25,26,29)/p+1/t14-/m0/s1
Stored Murcko scaffold: n1c(scc1-c2ccccc2)N[CH]C[NH+]3CCCCC3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.057; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · ZINC30272743