Molecule card · MolClass #25940

49669617

49669617: 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: 49669617Antifungal Pump Inhibitors · compound_name
MolClass ID: 25940
InChIKey: DTTPWCNKTMQMTE-LXSUXYPPSA-N
Canonical SMILES: CCN5CC7(C)(CCC(OC)C36(C7(C(OC(C)=O)C4(OCOC24(CC(OC)C1CC3(O)(C2(C1(OC)))))(C56))))
Standard InChI: InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19?,20?,21+,22+,23+,24+,25-,26-,27-/m1/s1
Stored Murcko scaffold: O1COC23CC4C5CNC2C4(CCC5)C6CC7CCC13C6C7

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.762; 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 · 49669617