Molecule card · MolClass #16188

1909566

1909566: 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: 16188
InChIKey: OSAVJVHNBCRLST-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1cc(ccc1Cl)c3nnc4C(Nc2ccccc2n34)C(F)(F)F
Standard InChI: InChI=1S/C16H7ClF3N5O2/c17-9-6-5-8(7-12(9)25(26)27)14-22-23-15-13(16(18,19)20)21-10-3-1-2-4-11(10)24(14)15/h1-7H
Stored Murcko scaffold: n1nc(-c2ccccc2)n3c1cnc4ccccc43

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.

17386358#29387
17402781#38095
17402538#39799
17402552#40681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 86.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.708 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.311; 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 · 1909566