Molecule card · MolClass #17173

1922716

1922716: 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: 17173
InChIKey: SIWQFKOPRRMTNM-VIZOYTHASA-N
Canonical SMILES: CCON=CC1C(=O)CC(C)(C)C(C(=O)OC)(C1(=O))Cl
Standard InChI: InChI=1S/C13H18ClNO5/c1-5-20-15-7-8-9(16)6-12(2,3)13(14,10(8)17)11(18)19-4/h7-8H,5-6H2,1-4H3/b15-7+
Stored Murcko scaffold: [CH]1C[CH]CCC1

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.

1921116#16336
7978244#29063
17507369#29816
14724551#30154
24817049#31693
4263901#37294
14732512#42249

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.739 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.342; 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.

Auto-fluorescence Prediction
Dataset #13 · 1922716