Molecule card · MolClass #29526

26724991

26724991: 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: 26724991Antifungal Pump Inhibitors · compound_name
MolClass ID: 29526
InChIKey: VGFYGZOPGNKKDR-ZSQDGCBGSA-N
Canonical SMILES: CCC=4C2=CCC1C(=O)N(CC(=O)OC)C(=O)C1C2C5(C)(C(=NCc3ccccc3)OC(=O)N5(C=4(OC(=O)N(CC)CC)))
Standard InChI: InChI=1S/C31H36N4O8/c1-6-19-20-14-15-21-23(26(38)34(25(21)37)17-22(36)41-5)24(20)31(4)28(32-16-18-12-10-9-11-13-18)43-30(40)35(31)27(19)42-29(39)33(7-2)8-3/h9-14,21,23-24H,6-8,15-17H2,1-5H3/b32-28-/t21-,23-,24+,31+/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CC=C3C=CN4[CH]OC(=NCc5ccccc5)C4C3C2[CH]1

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.635; 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 · 26724991