Molecule card · MolClass #35327

14728264

14728264: 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: 14728264Antifungal Pump Inhibitors · compound_name
MolClass ID: 35327
InChIKey: CZWKWMBVBQSYHN-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc(cc(c1)C(=O)N2CCCCC2)NC(=O)C45(CC3CC(CC(C3)C4)C5))C78(CC6CC(CC(C6)C7)C8)
Standard InChI: InChI=1S/C34H45N3O3/c38-30(37-4-2-1-3-5-37)27-12-28(35-31(39)33-15-21-6-22(16-33)8-23(7-21)17-33)14-29(13-27)36-32(40)34-18-24-9-25(19-34)11-26(10-24)20-34/h12-14,21-26H,1-11,15-20H2,(H,35,39)(H,36,40)
Stored Murcko scaffold: c1c(cc(cc1N[CH]C23CC4CC(CC(C4)C2)C3)N[CH]C56CC7CC(CC(C7)C5)C6)[CH]N8CCCCC8

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.857; 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 · 14728264