Molecule card · MolClass #4537

134170-56-2

134170-56-2: 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: 4537
InChIKey: BCSPAFSTKFSEGV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3oc(c(c1ccccc1)c3(c2ccccc2))N(OC(C)=O)C(C)=O
Standard InChI: InChI=1S/C22H19NO6/c1-14(24)23(29-15(2)25)21-19(17-12-8-5-9-13-17)18(16-10-6-4-7-11-16)20(28-21)22(26)27-3/h4-13H,1-3H3
Stored Murcko scaffold: o1cc(-c2ccccc2)c(c1)-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.041; 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 · 134170-56-2