Molecule card · MolClass #17651

2060910

2060910: 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: 17651
InChIKey: XMNCXRKURVVCBP-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)CC(O1)C(F)(F)F
Standard InChI: InChI=1S/C7H5F3O2/c1-4-2-5(11)3-6(12-4)7(8,9)10/h2-3H,1H3
Stored Murcko scaffold: O1C=C[CH]C=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.

2-PROPYL-3-HYDROXYETHYLENEPYRAN-4-ONE#2107
103616-17-7#2951
118-71-8#6976
501-30-4#7454
22414579#25902
22400733#26164
4256875#27160
14719355#37493
CC1OC=CC(=O)C=1C=CO#156439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 178.109 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.214; 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 · 2060910