Molecule card · MolClass #34127

85200915

85200915: 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: 85200915Antifungal Pump Inhibitors · compound_name
MolClass ID: 34127
InChIKey: YKJQWERUMMRZAT-XZTSFBBGSA-N
Canonical SMILES: CC3CN(C(C)CO)C(=O)c4cc(ccc4(OC3(CN(C)Cc1ccc(cc1)c2ccccc2)))NC(=O)Nc6cccc5ccccc56
Standard InChI: InChI=1S/C40H42N4O4/c1-27-23-44(28(2)26-45)39(46)35-22-33(41-40(47)42-36-15-9-13-32-12-7-8-14-34(32)36)20-21-37(35)48-38(27)25-43(3)24-29-16-18-31(19-17-29)30-10-5-4-6-11-30/h4-22,27-28,38,45H,23-26H2,1-3H3,(H2,41,42,47)/t27-,28-,38+/m0/s1
Stored Murcko scaffold: [N]1[CH]c2cc(ccc2OC(CNCc3ccc(cc3)-c4ccccc4)CC1)N[CH]Nc5cccc6ccccc65

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 642.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.946; 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 · 85200915