Molecule card · MolClass #29122

46500117

46500117: 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: 46500117Antifungal Pump Inhibitors · compound_name
MolClass ID: 29122
InChIKey: IGSXNDAEYBSZEZ-AXMJJZENSA-N
Canonical SMILES: COC(=O)C2CC34(c5ccccc5(NC4(C(C(=O)OC)=C(N=C3(N2(C(=O)c1ccco1)))C(=O)OC)))
Standard InChI: InChI=1S/C24H21N3O8/c1-32-20(29)14-11-24-12-7-4-5-8-13(12)25-18(24)16(21(30)33-2)17(22(31)34-3)26-23(24)27(14)19(28)15-9-6-10-35-15/h4-10,14,18,25H,11H2,1-3H3/t14-,18-,24-/m0/s1
Stored Murcko scaffold: N=1C=CC2Nc3ccccc3C42C1N([CH]c5occc5)CC4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.498; 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 · 46500117