Molecule card · MolClass #16099

1976344

1976344: 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: 16099
InChIKey: FUTMDTOKLIPHRU-XGICHPGQSA-N
Canonical SMILES: O=C2OC(=NC2(=Cc1cc(cs1)Br))c3ccc(cc3Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H6BrClN2O4S/c15-7-3-9(23-6-7)5-12-14(19)22-13(17-12)10-2-1-8(18(20)21)4-11(10)16/h1-6H/b12-5-
Stored Murcko scaffold: N=1C([CH]OC1c2ccccc2)=Cc3sccc3

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.

24782448#42283
24810893#42387

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.592; 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 · 1976344