Molecule card · MolClass #32655

22416439

22416439: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22416439Antifungal Pump Inhibitors · compound_name
22416439Mitochondrial Fusion · compound_name
MolClass ID: 32655
InChIKey: YEJPRJZVWGCVGH-UHFFFAOYSA-N
Canonical SMILES: Nc1nn(cc1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccccc3
Standard InChI: InChI=1S/C15H12N4O4S/c16-15-14(11-6-8-12(9-7-11)19(20)21)10-18(17-15)24(22,23)13-4-2-1-3-5-13/h1-10H,(H2,16,17)
Stored Murcko scaffold: n1cc(cn1Sc2ccccc2)-c3ccccc3

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.

4254687#30878
24787910#40708
14736295#41379
14738942#41550
14736589#42866
4264721#43271
CSc1n(nc(N)c1c1ccccc1)S(=O)(=O)c1ccccc1#154680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 129.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.902; 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.

Antifungal Pump Inhibitors
Dataset #18 · 22416439
Mitochondrial Fusion
Dataset #19 · 22416439