Molecule card · MolClass #16897

1911022

1911022: 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: 16897
InChIKey: YFSXXRUFWDYZQT-UHFFFAOYSA-N
Canonical SMILES: COc1cc2N=C(N3CC(=O)N=C3(c2(cc1(OC))))SCc4ccccc4(F)
Standard InChI: InChI=1S/C19H16FN3O3S/c1-25-15-7-12-14(8-16(15)26-2)21-19(23-9-17(24)22-18(12)23)27-10-11-5-3-4-6-13(11)20/h3-8H,9-10H2,1-2H3
Stored Murcko scaffold: N=1[CH]CN2C(=Nc3ccccc3C12)SCc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.506; 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 · 1911022