Structure of molecule 28776

Molecule card · MolClass #28776

4247641

4247641: 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
4247641Antifungal Pump Inhibitors · compound_name
4247641Mitochondrial Fusion · compound_name
MolClass ID
28776
InChIKey
DGOYFIDOIXRNRT-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C2(C(=O)Nc1ccc(C)cc1S2)(N(CC)CC)
Standard InChI
InChI=1S/C16H22N2O3S/c1-5-18(6-2)16(15(20)21-7-3)14(19)17-12-9-8-11(4)10-13(12)22-16/h8-10H,5-7H2,1-4H3,(H,17,19)
Stored Murcko scaffold
S1c2ccccc2N[CH]C1

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.

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
83.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
322.424 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.704
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 · 4247641

  • Mitochondrial Fusion

    Dataset #19 · 4247641