Molecule card · MolClass #16267

1976274

1976274: 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: 16267
InChIKey: ARSYWAGYWZBFRD-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc2OCCOc2(cc1[N+](=O)[O-]))c3cc4nc(cc(n4(n3))C(F)(F)F)c5cccs5
Standard InChI: InChI=1S/C20H12F3N5O5S/c21-20(22,23)17-7-11(16-2-1-5-34-16)24-18-8-12(26-27(17)18)19(29)25-10-6-14-15(33-4-3-32-14)9-13(10)28(30)31/h1-2,5-9H,3-4H2,(H,25,29)
Stored Murcko scaffold: n1c(ccn2nc([CH]Nc3ccc4OCCOc4c3)cc12)-c5sccc5

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.334; 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 · 1976274