Molecule card · MolClass #32372

24816115

24816115: 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: 24816115Antifungal Pump Inhibitors · compound_name
24816115Mitochondrial Fusion · compound_name
MolClass ID: 32372
InChIKey: KUPZMRRGAPZGEP-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1=C(CCS1)NC(=O)c2ccccc2(C)
Standard InChI: InChI=1S/C14H15NO3S/c1-9-5-3-4-6-10(9)13(16)15-11-7-8-19-12(11)14(17)18-2/h3-6H,7-8H2,1-2H3,(H,15,16)
Stored Murcko scaffold: S1C=C(N[CH]c2ccccc2)CC1

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.

24816439#40196
4244086#42258
24782438#42343
4248663#43860
4247689#44381

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 80.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.927; 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 · 24816115
Mitochondrial Fusion
Dataset #19 · 24816115