Molecule card · MolClass #26844

24828450

24828450: 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: 24828450Antifungal Pump Inhibitors · compound_name
24828450Mitochondrial Fusion · compound_name
MolClass ID: 26844
InChIKey: GQTQOVVLIYWWGP-UHFFFAOYSA-N
Canonical SMILES: C=CCNc1nnc(s1)Sc2ncccc2[N+](=O)[O-]
Standard InChI: InChI=1S/C10H9N5O2S2/c1-2-5-12-9-13-14-10(19-9)18-8-7(15(16)17)4-3-6-11-8/h2-4,6H,1,5H2,(H,12,13)
Stored Murcko scaffold: n1nc(sc1)Sc2ncccc2

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.

SPB 06520#65838
[O-][N+](=O)c1cccnc1Sc1sc(N=CN(C)C)nn1#154255

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.491; 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 · 24828450
Mitochondrial Fusion
Dataset #19 · 24828450