Molecule card · MolClass #34797

22414541

22414541: 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: 22414541Antifungal Pump Inhibitors · compound_name
22414541Mitochondrial Fusion · compound_name
MolClass ID: 34797
InChIKey: BNTAXTRCXZQQNS-UHFFFAOYSA-N
Canonical SMILES: CCNS(=O)(=O)c1ccc2CCNc2(c1)
Standard InChI: InChI=1S/C10H14N2O2S/c1-2-12-15(13,14)9-4-3-8-5-6-11-10(8)7-9/h3-4,7,11-12H,2,5-6H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)NCC2

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 01010#597
32692-19-6#7538
19727-83-4#8149
11957577#9458
HMDB04067#24125
24782398#30426
862351#30728
4263265#41907
24826495#42206

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.786; 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 · 22414541
Mitochondrial Fusion
Dataset #19 · 22414541