Molecule card · MolClass #28951

56463028

56463028: 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: 56463028Antifungal Pump Inhibitors · compound_name
MolClass ID: 28951
InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
Canonical SMILES: CC(=O)Nc2c(c(C(=O)NC1C(O)OC(CO)C(O)C1(O))c(c(c2I)N(C)C(C)=O)I)I
Standard InChI: InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1
Stored Murcko scaffold: O1CCCC(N[CH]c2ccccc2)C1

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.

CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c1I#155313

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 789.097 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.083; 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 · 56463028