Molecule card · MolClass #28019

3715963

3715963: 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: 3715963Antifungal Pump Inhibitors · compound_name
3715963Mitochondrial Fusion · compound_name
MolClass ID: 28019
InChIKey: OIEVXYJHIHYXKM-UHFFFAOYSA-N
Canonical SMILES: CCOc1c(cc(cc1Br)C3NS(=O)(=O)N=C2CCCCCN23)OC
Standard InChI: InChI=1S/C16H22BrN3O4S/c1-3-24-15-12(17)9-11(10-13(15)23-2)16-19-25(21,22)18-14-7-5-4-6-8-20(14)16/h9-10,16,19H,3-8H2,1-2H3
Stored Murcko scaffold: N=1SNC(c2ccccc2)N3C1CCCCC3

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.

24837712#36480
24837948#36492
24837947#36546

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.168; 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 · 3715963
Mitochondrial Fusion
Dataset #19 · 3715963