Structure of molecule 29497

Molecule card · MolClass #29497

4240629

4240629: 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
4240629Antifungal Pump Inhibitors · compound_name
4240629Mitochondrial Fusion · compound_name
MolClass ID
29497
InChIKey
CAGCIDMKRSNJDS-UHFFFAOYSA-N
Canonical SMILES
CC3C1CC(C(C1(=O))S(=O)(=O)N2CCOCC2)C3(C)(C)
Standard InChI
InChI=1S/C14H23NO4S/c1-9-10-8-11(14(9,2)3)13(12(10)16)20(17,18)15-4-6-19-7-5-15/h9-11,13H,4-8H2,1-3H3
Stored Murcko scaffold
O1CCN(SC2[CH]C3CCC2C3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
72.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.717
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 · 4240629

  • Mitochondrial Fusion

    Dataset #19 · 4240629