Molecule card · MolClass #34160

57264501

57264501: 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: 57264501Antifungal Pump Inhibitors · compound_name
MolClass ID: 34160
InChIKey: DMOWETQHMHOYSV-WAFSHTJPSA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)CCCCCCCCCCNC(=O)C(C(C)CC)n3cc(CCCCCN)nn3)N4CCN(CC4)C(=O)CCCCCCCCCCNC(=O)C(CCCN=C(N)N)n5cc(CC(C)CC)nn5
Standard InChI: InChI=1S/C68H120N20O7/c1-6-46-93-48-50-95-51-49-94-47-37-75-66-76-67(85-42-38-83(39-43-85)60(89)31-23-17-13-9-11-15-19-26-34-72-63(91)59(30-28-36-74-65(70)71)87-54-58(80-81-87)52-55(4)7-2)78-68(77-66)86-44-40-84(41-45-86)61(90)32-24-18-14-10-12-16-20-27-35-73-64(92)62(56(5)8-3)88-53-57(79-82-88)29-22-21-25-33-69/h1,53-56,59,62H,7-52,69H2,2-5H3,(H,72,91)(H,73,92)(H4,70,71,74)(H,75,76,77,78)/t55-,56+,59-,62+/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]NCCCCCCCCCC[CH]N2CCN(c3ncnc(n3)N4CCN([CH]CCCCCCCCCCN[CH]Cn5nncc5)CC4)CC2

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.

57264504#34159
57255478#34179

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 25; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 57; CDK 2.12 · 2026-08-19
Topological polar surface area: 335.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1329.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.311; 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 · 57264501