Structure of molecule 4511

Molecule card · MolClass #4511

2154-67-8

2154-67-8: 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
4511
InChIKey
SADYUZSTFFUBBP-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(C=C(C(=O)O)C(C)(C)N1(O))
Standard InChI
InChI=1S/C9H15NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5,13H,1-4H3,(H,11,12)
Stored Murcko scaffold
C1=CCNC1

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.

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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
185.221 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.077
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.

  • Toxicity Benchmark

    Dataset #5 · 2154-67-8

  • Ames Categorization

    Dataset #6 · 2154-67-8