Molecule card · MolClass #30912

49821407

49821407: 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: 49821407Antifungal Pump Inhibitors · compound_name
MolClass ID: 30912
InChIKey: OSNXXZKKAYRWTL-TZHYSIJRSA-N
Canonical SMILES: Cc4coc5cc6OC(=O)C(CC(=O)N1CC2CC(C1)C3=CC=CC(=O)N3(C2))=C(C)c6(cc45)
Standard InChI: InChI=1S/C26H24N2O5/c1-14-13-32-22-9-23-19(7-18(14)22)15(2)20(26(31)33-23)8-25(30)27-10-16-6-17(12-27)21-4-3-5-24(29)28(21)11-16/h3-5,7,9,13,16-17H,6,8,10-12H2,1-2H3/t16-,17?/m1/s1
Stored Murcko scaffold: o1ccc2cc3C=C([CH]Oc3cc12)C[CH]N4CC5C6=CC=C[CH]N6CC(C4)C5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.629; 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 · 49821407