Molecule card · MolClass #17423

1928406

1928406: 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

MolClass ID: 17423
InChIKey: LBVSJAICDNLLEY-GDNBJRDFSA-N
Canonical SMILES: OC(=O)c1cccc(c1)c4ccc(C=C3C(=O)NN(c2ccc(F)c(c2)Cl)C3(=O))o4
Standard InChI: InChI=1S/C21H12ClFN2O5/c22-16-9-13(4-6-17(16)23)25-20(27)15(19(26)24-25)10-14-5-7-18(30-14)11-2-1-3-12(8-11)21(28)29/h1-10H,(H,24,26)(H,28,29)/b15-10-
Stored Murcko scaffold: o1c(ccc1-c2ccccc2)C=C3[CH]NN([CH]3)c4ccccc4

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.

24822510#32147
24796961#44903
OC(=O)c1ccc(cc1)c1oc(cc1)C=C1C(=O)NN(C1=O)c1ccc(F)cc1#151383

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.783 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.52; 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.

Auto-fluorescence Prediction
Dataset #13 · 1928406