Molecule card · MolClass #27383

22404664

22404664: 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: 22404664Antifungal Pump Inhibitors · compound_name
22404664Mitochondrial Fusion · compound_name
MolClass ID: 27383
InChIKey: VIRPQBIGWRAJAG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=NN(c1cccc(C)c1)C4=NN=C(Cc2ccc(C)cc2)C(=O)N34
Standard InChI: InChI=1S/C22H21N5O3/c1-4-30-21(29)19-25-27(17-7-5-6-15(3)12-17)22-24-23-18(20(28)26(19)22)13-16-10-8-14(2)9-11-16/h5-12H,4,13H2,1-3H3
Stored Murcko scaffold: N=1N=C2N(C=NN2c3ccccc3)[CH]C1Cc4ccccc4

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.

22405432#40118
22405032#40963
22405033#46728
22404093#48057
22404092#48125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 86.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.142; 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 · 22404664
Mitochondrial Fusion
Dataset #19 · 22404664