Molecule card · MolClass #34148

74373693

74373693: 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: 74373693Antifungal Pump Inhibitors · compound_name
MolClass ID: 34148
InChIKey: YKJINNYTZAELAX-PUWQJRQGSA-N
Canonical SMILES: COc1ccc2c(c1)OCC4C2N5C(=O)c6ccc(C)cc6(NC(=O)C5(C)(C4(c3ccccc3)))
Standard InChI: InChI=1S/C28H26N2O4/c1-16-9-11-19-22(13-16)29-27(32)28(2)24(17-7-5-4-6-8-17)21-15-34-23-14-18(33-3)10-12-20(23)25(21)30(28)26(19)31/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
Stored Murcko scaffold: O1c2ccccc2C3N4[CH]c5ccccc5N[CH]C4C(c6ccccc6)C3C1

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.

74373694#34147
56463782#34182

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.128; 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 · 74373693