Molecule card · MolClass #23426

ZINC11597440

ZINC11597440: 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: ZINC11597440Metabolite Likeness · compound_name
MolClass ID: 23426
InChIKey: BYGGVDPSTWJWFC-UHFFFAOYSA-N
Canonical SMILES: Cc4nc5nc(nn5(c(C)c4(CC(=O)OCC(=O)NC23(CC1CC(CC(C1)C2)C3))))C(F)(F)F
Standard InChI: InChI=1S/C22H26F3N5O3/c1-11-16(12(2)30-20(26-11)27-19(29-30)22(23,24)25)6-18(32)33-10-17(31)28-21-7-13-3-14(8-21)5-15(4-13)9-21/h13-15H,3-10H2,1-2H3,(H,28,31)
Stored Murcko scaffold: n1cnn2cc(cnc12)C[CH]OC[CH]NC34CC5CC(CC(C5)C3)C4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.359; 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 · ZINC11597440