Molecule card · MolClass #6387

117549-85-6

117549-85-6: 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: 6387
InChIKey: UBPWUQYYMVQUQX-UHFFFAOYSA-N
Canonical SMILES: NC(=NOC1OC(C(=O)O)C(O)C(O)C1(O))c2ccccc2
Standard InChI: InChI=1S/C13H16N2O7/c14-11(6-4-2-1-3-5-6)15-22-13-9(18)7(16)8(17)10(21-13)12(19)20/h1-5,7-10,13,16-18H,(H2,14,15)(H,19,20)
Stored Murcko scaffold: N(OC1OCCCC1)=Cc2ccccc2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.594; 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 · 117549-85-6