Molecule card · MolClass #9274

cp20

cp20: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: cp20Blood Brain Barrier · compound_name
8139956Antifungal Pump Inhibitors · compound_name
26719648Mitochondrial Fusion · compound_name
MolClass ID: 9274
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Canonical SMILES: CC1C(O)C(=O)CCN1(C)
Standard InChI: InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
Stored Murcko scaffold: [CH]1C=CNC=C1

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 00797#252
Mimosine#1715
cp102#9272
cp107#9273
cp21#9275
cp24#9276
cp25#9277
cp29#9278
cp41#9279
cp94#9280
HMDB04194#24138
4240519#29676
26662709#29890
26660949#34760
14718737#45845
NC(CN1C=CC(=O)C(O)=C1)C(O)=O#155404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 139.152 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.409; 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.

Blood Brain Barrier
Dataset #7 · cp20
Antifungal Pump Inhibitors
Dataset #18 · 8139956
Mitochondrial Fusion
Dataset #19 · 26719648