Molecule card · MolClass #16594

1908366

1908366: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16594
InChIKey: ULWRUQDHBFODBQ-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cccc1Cl)NC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3
Standard InChI: InChI=1S/C16H12ClN5O3/c1-10-12(17)3-2-4-13(10)20-16(23)11-5-6-14(15(7-11)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
Stored Murcko scaffold: n1cnn(c1)-c2ccc(cc2)[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.

17410326#41580
24824371#42947

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.968; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1908366