Molecule card · MolClass #29513

49681807

49681807: 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: 49681807Antifungal Pump Inhibitors · compound_name
MolClass ID: 29513
InChIKey: BGSZAXLLHYERSY-XQIGCQGXSA-N
Canonical SMILES: CC(=O)OC4CC6CCC3C(CCC1(C)(C3(CC(C1(OC(C)=O))[N+]2(C)(CCCCC2))))C6(C)(CC4N5CCCCC5)
Standard InChI: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
Stored Murcko scaffold: N1(CCCCC1)C2CCC3CCC4C(CCC5CC(CC54)[NH+]6CCCCC6)C3C2

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.

[BrH-].CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(C4OC(C)=O)[N+]3(C)CCCCC3)C2(C)CC1N1CCCCC1#156173

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.777; 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 · 49681807