Molecule card · MolClass #33723

863167

863167: 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: 863167Antifungal Pump Inhibitors · compound_name
863167Mitochondrial Fusion · compound_name
MolClass ID: 33723
InChIKey: MVOPGXWXHAQHAY-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)C24(CCC(C)(c1nc3ccccc3(nc12))C4(C)(C))
Standard InChI: InChI=1S/C19H23N3O/c1-17(2)18(3)10-11-19(17,16(23)22(4)5)15-14(18)20-12-8-6-7-9-13(12)21-15/h6-9H,10-11H2,1-5H3
Stored Murcko scaffold: n1c2ccccc2nc3c1C4CCC3C4

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.

26663243#28249
24821486#33360
24809548#37071
24789025#40729
24793625#41270
14736143#42906
14743362#42931

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.472; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 863167
Mitochondrial Fusion
Dataset #19 · 863167