Molecule card · MolClass #15698

1923411

1923411: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15698
InChIKey: RXLVTHQKFVFGOA-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)N=C(N)Nc1nc(C)c2cc(C)cc(C)c2(n1)
Standard InChI: InChI=1S/C15H19N5O/c1-5-12(21)18-14(16)20-15-17-10(4)11-7-8(2)6-9(3)13(11)19-15/h6-7H,5H2,1-4H3,(H3,16,17,18,19,20,21)
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
3022969#16441
1914970#16556
1976918#16992
2063800#17370
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.944; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1923411