Molecule card · MolClass #16554

1531372

1531372: 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: 16554
InChIKey: FQAJRAFNPFXQGD-UHFFFAOYSA-N
Canonical SMILES: CN(C)c2nnnn2(Cc1ccc(cc1Cl)Cl)
Standard InChI: InChI=1S/C10H11Cl2N5/c1-16(2)10-13-14-15-17(10)6-7-3-4-8(11)5-9(7)12/h3-5H,6H2,1-2H3
Stored Murcko scaffold: n1ncn(n1)Cc2ccccc2

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.

1919651#13357
1579008#15471
1417108#16681
4244149#29916
24813324#39941
24813225#40204
24813423#41175
24813424#41269

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: 46.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.134 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.912; 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 · 1531372