Molecule card · MolClass #23560

ZINC11699213

ZINC11699213: 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: ZINC11699213Metabolite Likeness · compound_name
MolClass ID: 23560
InChIKey: ZNHTXAQVTQBFQP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=3CNC(=O)NC=3(CNc2ccccc2(C(=O)Nc1ccc(cc1)OC(F)F))
Standard InChI: InChI=1S/C22H22F2N4O5/c1-2-32-20(30)16-11-26-22(31)28-18(16)12-25-17-6-4-3-5-15(17)19(29)27-13-7-9-14(10-8-13)33-21(23)24/h3-10,21,25H,2,11-12H2,1H3,(H,27,29)(H2,26,28,31)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccccc2NCC3=CCN[CH]N3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.815; 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 · ZINC11699213