Molecule card · MolClass #11621

2121613

2121613: 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

MolClass ID: 11621
InChIKey: KOIWZZHRJVZYBT-ZCFIWIBFSA-N
Canonical SMILES: CC(NC(=O)C1(N)(CCCC1))C(=O)O
Standard InChI: InChI=1S/C9H16N2O3/c1-6(7(12)13)11-8(14)9(10)4-2-3-5-9/h6H,2-5,10H2,1H3,(H,11,14)(H,12,13)/t6-/m1/s1
Stored Murcko scaffold: C1CCCC1

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 00330#64
Dinoprost trometamol#1694
287-92-3#5457
52-52-8#5914
96-37-7#6840
2562-38-1#7562
104766#9655
2121611#11618
3214392#11705
1000028#11828
1918645#18499
11532972#29757
49729250#32490
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O.COC(N)(CO)CO#155389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 200.235 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.64; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2121613