Molecule card · MolClass #27922

24807022

24807022: 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: 24807022Antifungal Pump Inhibitors · compound_name
24807022Mitochondrial Fusion · compound_name
MolClass ID: 27922
InChIKey: CNIVDJYOMJXRKT-UHFFFAOYSA-N
Canonical SMILES: Cc1cccn2cc(cc12)c3ccc(F)cc3
Standard InChI: InChI=1S/C15H12FN/c1-11-3-2-8-17-10-13(9-15(11)17)12-4-6-14(16)7-5-12/h2-10H,1H3
Stored Murcko scaffold: c1ccc(cc1)-c2cc3ccccn3c2

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.

1034979#13776
17412801#30067
24795600#32706
17410680#33093
17402317#41070
24828906#42131
24824485#42240
17402681#42482
24821438#44271
24783402#45672

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 4.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 225.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.175; 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 · 24807022
Mitochondrial Fusion
Dataset #19 · 24807022