Molecule card · MolClass #28784

26725494

26725494: 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: 26725494Antifungal Pump Inhibitors · compound_name
MolClass ID: 28784
InChIKey: YFLUGYYYVVLMHO-FGJOCGMUSA-N
Canonical SMILES: COc1ccc3c(c1)C45(CC(C(=O)OC)N(C(=O)c2cc(C)oc2(C))C5(=NC(C(=O)OC)=C(C(=O)OC)C4(N3(C))))
Standard InChI: InChI=1S/C28H29N3O9/c1-13-10-16(14(2)40-13)23(32)31-19(24(33)37-5)12-28-17-11-15(36-4)8-9-18(17)30(3)22(28)20(25(34)38-6)21(26(35)39-7)29-27(28)31/h8-11,19,22H,12H2,1-7H3/t19-,22-,28-/m0/s1
Stored Murcko scaffold: N=1C=CC2Nc3ccccc3C42C1N([CH]c5cocc5)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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.044; 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 · 26725494