Molecule card · MolClass #16345

1312516

1312516: 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: 16345
InChIKey: QWPHNUFCZIPGPY-UHFFFAOYSA-N
Canonical SMILES: CSC=4NC=1CCCC(=O)C=1C(c2ccc3OCOc3(c2))C=4(C#N)
Standard InChI: InChI=1S/C18H16N2O3S/c1-24-18-11(8-19)16(17-12(20-18)3-2-4-13(17)21)10-5-6-14-15(7-10)23-9-22-14/h5-7,16,20H,2-4,9H2,1H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)C3C=CNC4=C3[CH]CCC4

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.

1708486#12588
49667635#34386

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.364; 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 · 1312516