Molecule card · MolClass #29188

17406836

17406836: 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: 17406836Antifungal Pump Inhibitors · compound_name
17406836Mitochondrial Fusion · compound_name
MolClass ID: 29188
InChIKey: YNFUUHPPMDSTDR-UHFFFAOYSA-N
Canonical SMILES: CCc1nc3c(c(N)c1(C(=O)OC))c(nn3(c2ccccc2))SC
Standard InChI: InChI=1S/C17H18N4O2S/c1-4-11-12(17(22)23-2)14(18)13-15(19-11)21(20-16(13)24-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H2,18,19)
Stored Murcko scaffold: n1cccc2cnn(-c3ccccc3)c12

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.

1350736#15771
26664580#28598
17517153#29445
49649531#33930
17406645#41552
7977810#48326
Cc1nn(c2ccccc2)c2nc(cc(O)c12)C(F)(F)F#151091

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.808; 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 · 17406836
Mitochondrial Fusion
Dataset #19 · 17406836