Molecule card · MolClass #18174

1921957

1921957: 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: 18174
InChIKey: BLHNJKRTYDZXMC-CPDSRJINSA-N
Canonical SMILES: FC(F)(F)COc2nc(NN=Cc1ccc(cc1Cl)Cl)nc(n2)N(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C24H17Cl2F3N6O/c25-17-12-11-16(20(26)13-17)14-30-34-21-31-22(33-23(32-21)36-15-24(27,28)29)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2,(H,31,32,33,34)/b30-14-
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc(n2)N(c3ccccc3)c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.191; 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 · 1921957