Molecule card · MolClass #18029

1971843

1971843: 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: 18029
InChIKey: VYXFOPUVZOZUMW-LHLOQNFPSA-N
Canonical SMILES: CN3C(=O)CC(C(=O)NCCc1ccccc1)SC3(=Nc2cccc(c2)C(F)(F)F)
Standard InChI: InChI=1S/C21H20F3N3O2S/c1-27-18(28)13-17(19(29)25-11-10-14-6-3-2-4-7-14)30-20(27)26-16-9-5-8-15(12-16)21(22,23)24/h2-9,12,17H,10-11,13H2,1H3,(H,25,29)/b26-20+
Stored Murcko scaffold: [N]1[CH]CC(SC1=Nc2ccccc2)[CH]NCCc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.437; 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 · 1971843