Molecule card · MolClass #5705

134523-00-5

134523-00-5: 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: 5705
InChIKey: XUKUURHRXDUEBC-UHFFFAOYSA-N
Canonical SMILES: CC(C)c4c(C(=O)Nc1ccccc1)c(c2ccccc2)c(c3ccc(F)cc3)n4(CCC(O)CC(O)CC(=O)O)
Standard InChI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2c[nH]c(-c3ccccc3)c2-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.

103554720#25229

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.678; 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.

Toxicity Benchmark
Dataset #5 · 134523-00-5