Molecule card · MolClass #17159

3117679

3117679: 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: 17159
InChIKey: LEEYYBLQYWKAAT-OWBHPGMISA-N
Canonical SMILES: C=CCN3C(=O)C(=C2N(CC)c1ccccc1S2)SC3=S
Standard InChI: InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2Sc3ccccc3N2

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.

49644346#34422
CN1C(Sc2ccc(Cl)cc12)=C1SC(=S)N(CC=C)C1=O#151064

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.352; 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 · 3117679