Molecule card · MolClass #27757

4241402

4241402: 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: 4241402Antifungal Pump Inhibitors · compound_name
4241402Mitochondrial Fusion · compound_name
MolClass ID: 27757
InChIKey: CNQUKOJNLRDQBY-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)c1cn2cccc(N)c2(c1S(=O)(=O)CCC)
Standard InChI: InChI=1S/C14H20N2O4S2/c1-3-8-21(17,18)12-10-16-7-5-6-11(15)13(16)14(12)22(19,20)9-4-2/h5-7,10H,3-4,8-9,15H2,1-2H3
Stored Murcko scaffold: c1ccn2cccc2c1

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.

2061042#17512
22405207#26632
17386340#28309
24828615#33459
851397#36612
24828475#37475
24818268#37990
17406865#42115
4248580#52152

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.497; 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 · 4241402
Mitochondrial Fusion
Dataset #19 · 4241402