Molecule card · MolClass #15595

1927820

1927820: 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: 15595
InChIKey: CLYFVLQQCPDQKB-UHFFFAOYSA-N
Canonical SMILES: COc3cc(ccc3(NC(=O)Cn2cnc1c2(C(=O)N(C)C(=O)N1(C))))[N+](=O)[O-]
Standard InChI: InChI=1S/C16H16N6O6/c1-19-14-13(15(24)20(2)16(19)25)21(8-17-14)7-12(23)18-10-5-4-9(22(26)27)6-11(10)28-3/h4-6,8H,7H2,1-3H3,(H,18,23)
Stored Murcko scaffold: n1cn(c2[CH]N[CH]Nc12)C[CH]Nc3ccccc3

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: 6; 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: 133.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.649; 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 · 1927820