Molecule card · MolClass #29756

74374045

74374045: 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: 74374045Antifungal Pump Inhibitors · compound_name
MolClass ID: 29756
InChIKey: CLZMLBSPTYKTNM-VVKQIKDISA-N
Canonical SMILES: CC(C)NC(=O)C4(C)(CCCC1(C)(C4(CCC23(CC(=O)C(C)(CCC12)C3))))
Standard InChI: InChI=1S/C23H37NO2/c1-15(2)24-19(26)22(5)10-6-9-21(4)16(22)8-12-23-13-18(25)20(3,14-23)11-7-17(21)23/h15-17H,6-14H2,1-5H3,(H,24,26)/t16?,17?,20-,21+,22+,23-/m0/s1
Stored Murcko scaffold: [CH]1CC23CCC4CCCCC4C3CCC1C2

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.

51576-10-4#5125
471-80-7#5565
27975-19-5#5688
22338-69-8#5958
6730-83-2#6285
95307-47-4#7031
471-80-7#8916
74374036#27633
74374039#28168

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.207; 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 · 74374045