Molecule card · MolClass #3490

113202-60-1

113202-60-1: 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: 3490
InChIKey: FBXPCVIKIBWXAE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Oc1cc(C=O)cc4c1C(COC(N)=O)C3(OC(C)=O)(ON4(CC2C3(N2(C(C)=O))))
Standard InChI: InChI=1S/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)
Stored Murcko scaffold: [N]1C2CN3OC(Cc4ccccc43)C12

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.59; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 113202-60-1