Molecule card · MolClass #31621

24816098

24816098: 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: 24816098Antifungal Pump Inhibitors · compound_name
24816098Mitochondrial Fusion · compound_name
MolClass ID: 31621
InChIKey: YEXOWVHCXBQUOV-UHFFFAOYSA-N
Canonical SMILES: COC(CNc2ncnc1c2(cnn1(C)))OC
Standard InChI: InChI=1S/C10H15N5O2/c1-15-10-7(4-14-15)9(12-6-13-10)11-5-8(16-2)17-3/h4,6,8H,5H2,1-3H3,(H,11,12,13)
Stored Murcko scaffold: n1cnc2[nH]ncc2c1

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.

LOPAC 00566#68
133762-78-4#2949
315-30-0#6392
17406762#27183
26664369#28276
24815896#38281
3716147#39898
24823121#47297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 74.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.556; 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.

Antifungal Pump Inhibitors
Dataset #18 · 24816098
Mitochondrial Fusion
Dataset #19 · 24816098