Molecule card · MolClass #16663

1947795

1947795: 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: 16663
InChIKey: NUMDJWATVAXQPA-LSHDLFTRSA-N
Canonical SMILES: Cc5nn(c1ccccc1)c4c5(cc(C(=O)NN=Cc2cc3OCOc3(cc2[N+](=O)[O-]))s4)
Standard InChI: InChI=1S/C21H15N5O5S/c1-12-15-8-19(32-21(15)25(24-12)14-5-3-2-4-6-14)20(27)23-22-10-13-7-17-18(31-11-30-17)9-16(13)26(28)29/h2-10H,11H2,1H3,(H,23,27)/b22-10+
Stored Murcko scaffold: N(=Cc1ccc2OCOc2c1)N[CH]c3sc4c(cnn4-c5ccccc5)c3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.277; 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 · 1947795