Molecule card · MolClass #26513

24808467

24808467: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24808467Antifungal Pump Inhibitors · compound_name
24808467Mitochondrial Fusion · compound_name
MolClass ID: 26513
InChIKey: VWUYCCFTZNMQOR-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCC(=O)C2=CCC3C4CCC1=CC(=O)C=CC1(C)C4(F)(C(CC23(C))OC(C)=O)
Standard InChI: InChI=1S/C25H29FO6/c1-14(27)31-13-21(30)20-8-7-18-19-6-5-16-11-17(29)9-10-24(16,4)25(19,26)22(32-15(2)28)12-23(18,20)3/h8-11,18-19,22H,5-7,12-13H2,1-4H3
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C4CC=CC4CCC23

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.732; 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 · 24808467
Mitochondrial Fusion
Dataset #19 · 24808467