Molecule card · MolClass #27111

24824011

24824011: 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: 24824011Antifungal Pump Inhibitors · compound_name
24824011Mitochondrial Fusion · compound_name
MolClass ID: 27111
InChIKey: XVULBTBTFGYVRC-GRLGQGAKSA-N
Canonical SMILES: C=CC(C)(O)CCC2C(C)(O)CCC1C(C)(C)CCCC12(C)
Standard InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1
Stored Murcko scaffold: C1CCC2CCCCC2C1

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.

29350-73-0#2409
NOCAS_M349#4878
16423-19-1#5134
16423-19-1#7496
1524576#15610
26657973#26865
CC(=O)C=CC1C(C)(O)CCC2C(C)(C)CCCC21C#155674
CC(C=C)=CCC1C(C)(O)CCC2C(C)(C)CCCC21C#156320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.989; 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 · 24824011
Mitochondrial Fusion
Dataset #19 · 24824011