Molecule card · MolClass #18001

1951045

1951045: 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: 18001
InChIKey: MQGBSWAVCIXXJY-AQTBWJFISA-N
Canonical SMILES: O=C3NC(=O)N(C(=O)C3(=Cc2cccn2(c1cccc(c1)[N+](=O)[O-])))c4ccccc4
Standard InChI: InChI=1S/C21H14N4O5/c26-19-18(20(27)24(21(28)22-19)14-6-2-1-3-7-14)13-16-10-5-11-23(16)15-8-4-9-17(12-15)25(29)30/h1-13H,(H,22,26,28)/b18-13-
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C(=Cc3cccn3-c4ccccc4)[CH]2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.563; 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 · 1951045