Molecule card · MolClass #35381

7965871

7965871: 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: 7965871Antifungal Pump Inhibitors · compound_name
MolClass ID: 35381
InChIKey: HZEZQJYKYFYFTE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN3CC14(C=CC(O1)C(C(=O)Nc2cc(ccc2(OC))OC)C4(C3(=O)))
Standard InChI: InChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-15(30-21)17(18(21)20(23)26)19(25)22-13-9-12(27-2)5-6-14(13)28-3/h5-9,15,17-18H,4,10-11H2,1-3H3,(H,22,25)
Stored Murcko scaffold: [N]1[CH]C2C([CH]Nc3ccccc3)C4OC2(C=C4)C1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.053; 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 · 7965871