Molecule card · MolClass #24139

HMDB01846

HMDB01846: 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: HMDB01846Metabolite Likeness · compound_name
MolClass ID: 24139
InChIKey: MSTNYGQPCMXVAQ-UHFFFAOYSA-N
Canonical SMILES: N=C2NC(=O)C=3NC(CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)CNC=3(N2)
Standard InChI: InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
Stored Murcko scaffold: c1ccc(cc1)NCC2NC=3[CH]N[CH]NC3NC2

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.383; 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 · HMDB01846