Molecule card · MolClass #15638

1972656

1972656: 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: 15638
InChIKey: ZOOGCKLTERULAR-UHFFFAOYSA-N
Canonical SMILES: Cc4c(c(nn4(CC(=O)NN2C(=O)c3ccccc3(NC2(c1cccs1))))[N+](=O)[O-])Br
Standard InChI: InChI=1S/C18H13BrN6O4S/c1-10-15(19)17(25(28)29)22-23(10)9-14(26)21-24-16(13-7-4-8-30-13)20-12-6-3-2-5-11(12)18(24)27/h2-8H,9H2,1H3,(H,21,26)
Stored Murcko scaffold: n1cccn1C[CH]NN2[CH]c3ccccc3N=C2c4sccc4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.035; 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 · 1972656