Molecule card · MolClass #6632

2154-68-9

2154-68-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6632
InChIKey: CLKPVQZFNYXFCY-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(C(=O)O)C(C)(C)N1(O))
Standard InChI: InChI=1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)
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
930-55-2#8459
24867492#9375
11953777#9496
10255#9691
HMDB00725#23956
HMDB02113#24040
HMDB05764#24164
14719311#38180
24809030#39565
24806070#39653
7975283#40608
17505070#41527

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 187.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.487; 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 · 2154-68-9
Ames Categorization
Dataset #6 · 2154-68-9