Molecule card · MolClass #29444

851268

851268: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 851268Antifungal Pump Inhibitors · compound_name
MolClass ID: 29444
InChIKey: FOFNUFVYHZWDSQ-UHFFFAOYSA-N
Canonical SMILES: CCc1c(C)nc2nnc(NC(=O)C(F)(F)F)n2(c1(O))
Standard InChI: InChI=1S/C10H10F3N5O2/c1-3-5-4(2)14-8-16-17-9(18(8)6(5)19)15-7(20)10(11,12)13/h19H,3H2,1-2H3,(H,15,17,20)
Stored Murcko scaffold: n1nc2ncccn2c1

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.

1940685#14723
863878#26237
14746450#28292
26665801#28669
4257186#36140
849737#36508
7966675#36663
22400490#37681
3714223#39556
14726567#40242
24808044#40602
7967011#41888
4264742#42134
847713#44596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.214 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.391; 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 · 851268