Molecule card · MolClass #16913

1969963

1969963: 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: 16913
InChIKey: JPAKQXHZIXKTGM-UHFFFAOYSA-N
Canonical SMILES: Cc2csc(C(=O)NNC(=O)OCCc1cccc(F)c1)c2n3cccc3
Standard InChI: InChI=1S/C19H18FN3O3S/c1-13-12-27-17(16(13)23-8-2-3-9-23)18(24)21-22-19(25)26-10-7-14-5-4-6-15(20)11-14/h2-6,8-9,11-12H,7,10H2,1H3,(H,21,24)(H,22,25)
Stored Murcko scaffold: O([CH]NN[CH]c1sccc1-n2cccc2)CCc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.416; 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 · 1969963