Molecule card · MolClass #34348

49676707

49676707: 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: 49676707Antifungal Pump Inhibitors · compound_name
MolClass ID: 34348
InChIKey: ZBSFTGROEDEBPP-VXLYETTFSA-N
Canonical SMILES: Cc2c(C=NO)c1ccccn1c2C(=O)c3ccc(F)cc3
Standard InChI: InChI=1S/C17H13FN2O2/c1-11-14(10-19-22)15-4-2-3-9-20(15)16(11)17(21)12-5-7-13(18)8-6-12/h2-10,22H,1H3/b19-10+
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccc3ccccn32

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.

24828916#31209
CCCS(=O)(=O)c1c2n(C=CC=C2N)c(C(=O)c2ccc(OC)cc2)c1S(=O)(=O)CCC#151031

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 54.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.308; 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 · 49676707