Molecule card · MolClass #31309

24821965

24821965: 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: 24821965Antifungal Pump Inhibitors · compound_name
24821965Mitochondrial Fusion · compound_name
MolClass ID: 31309
InChIKey: FPZLOMXHMVBITP-UHFFFAOYSA-N
Canonical SMILES: Nc1cccnc1n2nc(cc2C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C10H6F6N4/c11-9(12,13)6-4-7(10(14,15)16)20(19-6)8-5(17)2-1-3-18-8/h1-4H,17H2
Stored Murcko scaffold: n1ccccc1-n2nccc2

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.

1912041#15063
1911997#15539
2066254#15972
24819916#32622
24821094#32673
26727179#32716
16952751#33132
24819442#36366
3712980#46151

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.172 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.637; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24821965
Mitochondrial Fusion
Dataset #19 · 24821965