Molecule card · MolClass #24094

HMDB01013

HMDB01013: 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: HMDB01013Metabolite Likeness · compound_name
MolClass ID: 24094
InChIKey: XWZCZWKUGIQPJD-UHFFFAOYSA-O
Canonical SMILES: CN3C(=O)CCC3(c1ccc[n+](c1)C2OC(C(O)=O)C(O)C(O)C2(O))
Standard InChI: InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/p+1
Stored Murcko scaffold: [N]1[CH]CCC1c2ccc[n+](c2)C3OCCCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.163; 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.

Metabolite Likeness
Dataset #15 · HMDB01013