Structure of molecule 14733

Molecule card · MolClass #14733

1423420

1423420: 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
14733
InChIKey
ZJKJJPCQQDWFNN-UHFFFAOYSA-N
Canonical SMILES
C=CCNC(Nn2c(C)nnc2(n1nc(C)cc1(C)))=S
Standard InChI
InChI=1S/C12H17N7S/c1-5-6-13-11(20)17-19-10(4)14-15-12(19)18-9(3)7-8(2)16-18/h5,7H,1,6H2,2-4H3,(H2,13,17,20)
Stored Murcko scaffold
n1nc([nH]c1)-n2nccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
104.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.541
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 · 1423420