Structure of molecule 15044

Molecule card · MolClass #15044

1741860

1741860: 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
15044
InChIKey
WGSMDUOSIYVQBT-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCCN2c3ccccc3(Oc1nnc(cc12)Cl)
Standard InChI
InChI=1S/C15H17ClN4O/c1-19(2)8-5-9-20-11-6-3-4-7-13(11)21-15-12(20)10-14(16)17-18-15/h3-4,6-7,10H,5,8-9H2,1-2H3
Stored Murcko scaffold
n1nc2Oc3ccccc3Nc2cc1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
41.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
304.775 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.944
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 · 1741860