Molecule card · MolClass #26469

24809686

24809686: 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: 24809686Antifungal Pump Inhibitors · compound_name
MolClass ID: 26469
InChIKey: OTYOQSWRKXGMLS-XQQCFKJWSA-N
Canonical SMILES: CCC25(C=CCN4CCC3(c1cc(c(cc1N(C)C3(C(O)(C(=O)OC)C2(OC(C)=O)))OC)Br)(C45))
Standard InChI: InChI=1S/C25H31BrN2O6/c1-6-23-8-7-10-28-11-9-24(19(23)28)15-12-16(26)18(32-4)13-17(15)27(3)20(24)25(31,22(30)33-5)21(23)34-14(2)29/h7-8,12-13,19-21,31H,6,9-11H2,1-5H3/t19?,20?,21-,23-,24?,25+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)NC3CCC4C=CCN5CCC23C54

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.

CCC12C=CCN3CCC4(C(N(C)c5cc(OC)ccc54)C(O)(C1OC(C)=O)C(=O)OC)C32#156007

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.463; 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 · 24809686