Molecule card · MolClass #17370

2063800

2063800: 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: 17370
InChIKey: MQUFDVBSDSPMEU-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c2nc(C)nc1ccccc12
Standard InChI: InChI=1S/C13H17N3/c1-4-16(5-2)13-11-8-6-7-9-12(11)14-10(3)15-13/h6-9H,4-5H2,1-3H3
Stored Murcko scaffold: n1cnc2ccccc2c1

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.

tiacrilast#1239
491-36-1#5552
2121738#11648
3652425#12336
3652455#12341
1913396#12451
1913398#14855
1776236#14872
1012560#14933
1617513#15158
1928355#15520
1372546#15589
1923411#15698
3022969#16441
1914970#16556
1976918#16992
1487990#18169
17386614#26175
22405127#29736
24782781#29874

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 29.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 215.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.915; 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 · 2063800