Molecule card · MolClass #15973

1945552

1945552: 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: 15973
InChIKey: RDXYJJXWOKJWSR-MHWRWJLKSA-N
Canonical SMILES: CCC(C)=NNc2nc(c1ccccc1)c(C)s2
Standard InChI: InChI=1S/C14H17N3S/c1-4-10(2)16-17-14-15-13(11(3)18-14)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,15,17)/b16-10+
Stored Murcko scaffold: n1cscc1-c2ccccc2

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.

52253-69-7#4859
26049-71-8#5282
Y-G19#9135
16#9148
17#9149
18#9150
19#9151
1217935#17602
2066154#18438
ZINC04294043#23556
4854-0030#24416
14745774#35235
14741495#38539
24809398#48001
24827915#49054
24821915#49144
22409642#49997
17512466#50439
17431837#50835
14729795#51767

View all molecules with this 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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.471; 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 · 1945552