Molecule card · MolClass #34182

56463782

56463782: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 56463782Antifungal Pump Inhibitors · compound_name
MolClass ID: 34182
InChIKey: CYCXUSMVHLFPKX-XYNAZSQYSA-N
Canonical SMILES: COc1ccc2c(c1)OCC4C2N5C(=O)c6cc(OC)c(cc6(NC(=O)C5(C)(C4(c3ccccc3))))OC
Standard InChI: InChI=1S/C29H28N2O6/c1-29-25(16-8-6-5-7-9-16)20-15-37-22-12-17(34-2)10-11-18(22)26(20)31(29)27(32)19-13-23(35-3)24(36-4)14-21(19)30-28(29)33/h5-14,20,25-26H,15H2,1-4H3,(H,30,33)/t20-,25+,26+,29-/m1/s1
Stored Murcko scaffold: O1c2ccccc2C3N4[CH]c5ccccc5N[CH]C4C(c6ccccc6)C3C1

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.

74373694#34147
74373693#34148

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.253; 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 · 56463782