Molecule card · MolClass #17193

1950364

1950364: 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: 17193
InChIKey: TUWUCMMTBBYBSS-UHFFFAOYSA-N
Canonical SMILES: Fc1ccc(cc1)c3nc(Cc2ccccc2Cl)no3
Standard InChI: InChI=1S/C15H10ClFN2O/c16-13-4-2-1-3-11(13)9-14-18-15(20-19-14)10-5-7-12(17)8-6-10/h1-8H,9H2
Stored Murcko scaffold: n1oc(nc1Cc2ccccc2)-c3ccccc3

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.

3239541#10104
883703#10639
818488#10673
817371#10675
1950222#17760

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.018; 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.

Auto-fluorescence Prediction
Dataset #13 · 1950364