Molecule card · MolClass #18006

1674114

1674114: 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: 18006
InChIKey: AOAYKMHALLRULW-UHFFFAOYSA-N
Canonical SMILES: CCc1ccccc1N2C(=O)c3ccccc3(NC2S)
Standard InChI: InChI=1S/C16H14N2OS/c1-2-11-7-3-6-10-14(11)18-15(19)12-8-4-5-9-13(12)17-16(18)20/h3-10H,2H2,1H3,(H,17,20)
Stored Murcko scaffold: N1=CN([CH]c2ccccc12)c3ccccc3

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.

1815493#10489
1453550#16303
1510896#16738
103184579#25415
17416043#50881
COC(=O)CSC1=Nc2ccccc2C(=O)N1c1ccccc1#152374
[O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O#153567

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.296; 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 · 1674114