Molecule card · MolClass #33370

26725010

26725010: 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: 26725010Antifungal Pump Inhibitors · compound_name
MolClass ID: 33370
InChIKey: VOOOYBCZHYEAAU-JXWYJPGRSA-N
Canonical SMILES: FC(F)(F)c1ccc(cc1)CN6CC4C(c2ccc(nc2)Cl)C3(CC4(C3)C6(c5ccccc5))c7cccnc7
Standard InChI: InChI=1S/C32H27ClF3N3/c33-27-13-10-23(15-38-27)28-26-18-39(17-21-8-11-24(12-9-21)32(34,35)36)29(22-5-2-1-3-6-22)31(26)19-30(28,20-31)25-7-4-14-37-16-25/h1-16,26,28-29H,17-20H2/t26-,28?,29-,30?,31?/m1/s1
Stored Murcko scaffold: n1cccc(c1)C2C3CN(Cc4ccccc4)C(c5ccccc5)C63CC2(c7cnccc7)C6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.026 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.494; 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 · 26725010