Molecule card · MolClass #34009

49822597

49822597: 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: 49822597Antifungal Pump Inhibitors · compound_name
MolClass ID: 34009
InChIKey: OZVBODHJCMJBLY-UHFFFAOYSA-N
Canonical SMILES: CC3=C(CC(=O)N1CCC(CC1)C(=O)O)C(=O)Oc4cc5OC2(CCCCC2)CCc5(cc34)
Standard InChI: InChI=1S/C26H31NO6/c1-16-19-13-18-5-10-26(8-3-2-4-9-26)33-21(18)15-22(19)32-25(31)20(16)14-23(28)27-11-6-17(7-12-27)24(29)30/h13,15,17H,2-12,14H2,1H3,(H,29,30)
Stored Murcko scaffold: O1[CH]C(=Cc2cc3c(OC4(CC3)CCCCC4)cc12)C[CH]N5CCCCC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.337; 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 · 49822597