Molecule card · MolClass #25992

17509875

17509875: 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: 17509875Antifungal Pump Inhibitors · compound_name
17509875Mitochondrial Fusion · compound_name
MolClass ID: 25992
InChIKey: SBCOKZCNGMNETN-FNUYTPMSSA-N
Canonical SMILES: Cc1cccc(c1)OCCn4cccc4(C=C2C(=O)N=C3C=C(C)ON3(C2(=N)))
Standard InChI: InChI=1S/C21H20N4O3/c1-14-5-3-7-17(11-14)27-10-9-24-8-4-6-16(24)13-18-20(22)25-19(23-21(18)26)12-15(2)28-25/h3-8,11-13,22H,9-10H2,1-2H3/b18-13-,22-20?
Stored Murcko scaffold: N=1[CH]C(=Cc2cccn2CCOc3ccccc3)[CH]N4OC=CC14

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.

24812382#39031
17509876#39657
24812383#39682
17509877#39683

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.481; 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 · 17509875
Mitochondrial Fusion
Dataset #19 · 17509875