Molecule card · MolClass #16850

1920144

1920144: 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: 16850
InChIKey: RGCNBNAROVPFRA-DNTJNYDQSA-N
Canonical SMILES: Fc5ccccc5(Nc3nc4nonc4(nc3(NN=Cc1ccc2OCOc2(c1))))
Standard InChI: InChI=1S/C18H12FN7O3/c19-11-3-1-2-4-12(11)21-15-16(23-18-17(22-15)25-29-26-18)24-20-8-10-5-6-13-14(7-10)28-9-27-13/h1-8H,9H2,(H,21,22,25)(H,23,24,26)/b20-8+
Stored Murcko scaffold: n1onc2nc(Nc3ccccc3)c(nc12)NN=Cc4ccc5OCOc5c4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.565; 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 · 1920144