Molecule card · MolClass #16343

2075280

2075280: 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: 16343
InChIKey: WMCPWBQVCRPMJJ-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC1CCCCN1)Nc2ccccc2Sc3nccc(n3)C(F)(F)F
Standard InChI: InChI=1S/C18H13F3N4OS2/c19-18(20,21)14-8-10-23-17(25-14)28-13-6-2-1-5-12(13)24-15(26)11-27-16-7-3-4-9-22-16/h1-10H,11H2,(H,24,26)
Stored Murcko scaffold: n1cccnc1Sc2ccccc2N[CH]CSc3ncccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.332; 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 · 2075280