Molecule card · MolClass #24040

HMDB02113

HMDB02113: 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: HMDB02113Metabolite Likeness · compound_name
MolClass ID: 24040
InChIKey: BJBUEDPLEOHJGE-IUYQGCFVSA-N
Canonical SMILES: OC(=O)C1NCCC1(O)
Standard InChI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1
Stored Murcko scaffold: N1CCCC1

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.

LOPAC 00823#320
LOPAC 00365#328
LOPAC 00371#594
4399-80-8#2979
NOCAS_M153#3002
56222-35-6#3066
123-75-1#3133
173106-65-5#5352
2154-68-9#6632
930-55-2#8459
24867492#9375
11953777#9496
10255#9691
HMDB00725#23956
HMDB05764#24164
14719311#38180
24809030#39565
24806070#39653
7975283#40608
17505070#41527

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 131.13 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.357; 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 · HMDB02113