Molecule card · MolClass #30949

17410684

17410684: 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: 17410684Antifungal Pump Inhibitors · compound_name
17410684Mitochondrial Fusion · compound_name
MolClass ID: 30949
InChIKey: CBQRVVVGPOXJRZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n2ccc(n2)C3=NN(C=CC3(=O))c4cccc(c4)C(F)(F)F
Standard InChI: InChI=1S/C21H15F3N4O2/c1-30-17-7-5-15(6-8-17)27-11-9-18(25-27)20-19(29)10-12-28(26-20)16-4-2-3-14(13-16)21(22,23)24/h2-13H,1H3
Stored Murcko scaffold: N1=C([CH]C=CN1c2ccccc2)c3nn(cc3)-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.

1909761#15864
24820981#37399
17402337#39656

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.534; 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 · 17410684
Mitochondrial Fusion
Dataset #19 · 17410684