Molecule card · MolClass #28080

24804439

24804439: 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: 24804439Antifungal Pump Inhibitors · compound_name
24804439Mitochondrial Fusion · compound_name
MolClass ID: 28080
InChIKey: AEEYUUOMKSZOEL-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1cccc(c1)c2nnc3c4ccccc4(c(C)nn23)
Standard InChI: InChI=1S/C18H15N5O/c1-11-15-8-3-4-9-16(15)18-21-20-17(23(18)22-11)13-6-5-7-14(10-13)19-12(2)24/h3-10H,1-2H3,(H,19,24)
Stored Murcko scaffold: n1nc2c3ccccc3cnn2c1-c4ccccc4

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.

4259878#43802
Cc1ccc(cc1S(=O)(=O)NC(C)(C)CO)c1nnc2n1N=C(C)c1ccccc12#151514

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.73; 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 · 24804439
Mitochondrial Fusion
Dataset #19 · 24804439