Molecule card · MolClass #25744

26657817

26657817: 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: 26657817Antifungal Pump Inhibitors · compound_name
MolClass ID: 25744
InChIKey: XZFSMUXVAYCHFO-QREHLELFSA-N
Canonical SMILES: CC=CC=CC(=O)N6CCC57(c8ccccc8(NC2N(C)c4cccc3C(C1OC1(C)(C))N(CCC25(c34))C67))
Standard InChI: InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27?,28+,29+,31-,32-/m1/s1
Stored Murcko scaffold: [N]1CCC23c4ccccc4NC5Nc6cccc7c6C53CCN(C12)C7C8OC8

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.751; 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 · 26657817