Molecule card · MolClass #30154

14724551

14724551: 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: 14724551Antifungal Pump Inhibitors · compound_name
14724551Mitochondrial Fusion · compound_name
MolClass ID: 30154
InChIKey: RTYSMJMWAJSKON-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1C(CC(C)SCC)CC(=O)C(C(C)=O)C1(=O)
Standard InChI: InChI=1S/C16H24O5S/c1-5-21-16(20)14-11(7-9(3)22-6-2)8-12(18)13(10(4)17)15(14)19/h9,11,13-14H,5-8H2,1-4H3
Stored Murcko scaffold: [CH]1C[CH]CCC1

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.

1921116#16336
1922716#17173
7978244#29063
17507369#29816
24817049#31693
4263901#37294
14732512#42249

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.892; 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 · 14724551
Mitochondrial Fusion
Dataset #19 · 14724551