Molecule card · MolClass #17526

1909564

1909564: 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: 17526
InChIKey: MXTQWHYNTQWXDD-ODCIPOBUSA-N
Canonical SMILES: O=[N+]([O-])c1cc(ccc1Cl)C=NNC2Nc3ccccc3(NC2C(F)(F)F)
Standard InChI: InChI=1S/C16H9ClF3N5O2/c17-10-6-5-9(7-13(10)25(26)27)8-21-24-15-14(16(18,19)20)22-11-3-1-2-4-12(11)23-15/h1-8H,(H,23,24)/b21-8+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc3ccccc3nc2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.724 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.654; 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 · 1909564