Molecule card · MolClass #31652

24840513

24840513: 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: 24840513Antifungal Pump Inhibitors · compound_name
3717198Mitochondrial Fusion · compound_name
MolClass ID: 31652
InChIKey: JMKDSXFVQSSCRU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(C)cc1n3c(N)c(C#N)c(C#N)c3(c2ccc(OC)c(OC)c2(OC))
Standard InChI: InChI=1S/C23H22N4O4/c1-13-6-8-18(28-2)17(10-13)27-20(15(11-24)16(12-25)23(27)26)14-7-9-19(29-3)22(31-5)21(14)30-4/h6-10H,26H2,1-5H3
Stored Murcko scaffold: c1ccc(cc1)-c2cccn2-c3ccccc3

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.

5408-2400#24738
5408-2471#24933
49649567#30392
14729766#34126
17386737#51280
Cc1n(c2ccccc2)c(cc1C(O)=O)c1ccccc1#154928

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.428; 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 · 24840513
Mitochondrial Fusion
Dataset #19 · 3717198