Molecule card · MolClass #29841

24824613

24824613: 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: 24824613Antifungal Pump Inhibitors · compound_name
MolClass ID: 29841
InChIKey: NHCXHFGXCVHIRV-UKILVPOCSA-N
Canonical SMILES: C#Cc1ccc(cc1)C3CC(OCc2ccc(CO)cc2)OC(=C3)C(=O)N4CCOCC4
Standard InChI: InChI=1S/C26H27NO5/c1-2-19-7-9-22(10-8-19)23-15-24(26(29)27-11-13-30-14-12-27)32-25(16-23)31-18-21-5-3-20(17-28)4-6-21/h1,3-10,15,23,25,28H,11-14,16-18H2/t23-,25+/m0/s1
Stored Murcko scaffold: O1CCN([CH]C=2OC(OCc3ccccc3)CC(C2)c4ccccc4)CC1

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.

3652074#12284
3652080#12287

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.146; 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 · 24824613