Molecule card · MolClass #25532

24824127

24824127: 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: 24824127Antifungal Pump Inhibitors · compound_name
24824127Mitochondrial Fusion · compound_name
MolClass ID: 25532
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Canonical SMILES: CC2COC=3c4ccc1c(CCCC1(C)(C))c4(C(=O)C(=O)C2=3)
Standard InChI: InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Stored Murcko scaffold: O1c2c3ccc4c(c3ccc2CC1)CCCC4

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.

CC1COc2c3ccc4c(CCCC4(C)C)c3c(=O)c(=O)c12#156191

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.152; 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 · 24824127
Mitochondrial Fusion
Dataset #19 · 24824127