Molecule card · MolClass #16969

1929146

1929146: 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: 16969
InChIKey: DXMOGEJVRGLJCT-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1)Nc3nnc(Cc2ccc(cc2)[N+](=O)[O-])s3
Standard InChI: InChI=1S/C16H13N5O3S/c22-15(17-12-4-2-1-3-5-12)18-16-20-19-14(25-16)10-11-6-8-13(9-7-11)21(23)24/h1-9H,10H2,(H2,17,18,20,22)
Stored Murcko scaffold: n1nc(sc1N[CH]Nc2ccccc2)Cc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.734; 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 · 1929146