Molecule card · MolClass #30367

4256440

4256440: 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: 4256440Antifungal Pump Inhibitors · compound_name
4256440Mitochondrial Fusion · compound_name
MolClass ID: 30367
InChIKey: MKAAMOHCOOXCJX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(n1cnnc1)S(=O)(=O)c2ccc(C)cc2
Standard InChI: InChI=1S/C12H14N4O4S/c1-10-3-5-11(6-4-10)21(18,19)16(7-12(17)20-2)15-8-13-14-9-15/h3-6,8-9H,7H2,1-2H3
Stored Murcko scaffold: n1ncn(c1)NSc2ccccc2

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.

7972330#33722
14723530#39169
844711#40518
24801499#40542
24824492#45907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.378; 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 · 4256440
Mitochondrial Fusion
Dataset #19 · 4256440