Molecule card · MolClass #28252

24797263

24797263: 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: 24797263Antifungal Pump Inhibitors · compound_name
24797263Mitochondrial Fusion · compound_name
MolClass ID: 28252
InChIKey: VZKGVACXVPMLDD-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)NC1OC(CO)C(O)C(O)C1(O)
Standard InChI: InChI=1S/C9H17NO6/c1-2-5(12)10-9-8(15)7(14)6(13)4(3-11)16-9/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)
Stored Murcko scaffold: O1CCCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.235 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.235; 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 · 24797263
Mitochondrial Fusion
Dataset #19 · 24797263