Molecule card · MolClass #24215

HMDB11106

HMDB11106: 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

Imported compound names: HMDB11106Metabolite Likeness · compound_name
MolClass ID: 24215
InChIKey: XKQZIXVJVUPORE-UHFFFAOYSA-N
Canonical SMILES: NC=1C(=O)NC(=O)NC=1(NCC(O)C(O)C(O)CO)
Standard InChI: InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)
Stored Murcko scaffold: C1=CN[CH]N[CH]1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.096; 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.

Metabolite Likeness
Dataset #15 · HMDB11106