Molecule card · MolClass #27645

49647912

49647912: 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: 49647912Antifungal Pump Inhibitors · compound_name
MolClass ID: 27645
InChIKey: VEEFPMBCCJYPKM-INIZCTEOSA-N
Canonical SMILES: CCC(=O)c1cn(cc1(CC))C(CCC(OC)OC)CC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C21H35NO5/c1-8-15-13-22(14-17(15)18(23)9-2)16(10-11-20(25-6)26-7)12-19(24)27-21(3,4)5/h13-14,16,20H,8-12H2,1-7H3/t16-/m0/s1
Stored Murcko scaffold: c1cc[nH]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.

541-59-3#3150
96-54-8#3984
1193-54-0#4208
109-97-7#6341
1072-83-9#6449
158366-45-1#8244
158366-46-2#8342
109-97-7#8660
1072-83-9#8800
HMDB00245#24082
HMDB04145#24133
24787292#28144
14720629#29301
26665316#30417
26670110#30874
24810962#30956
4243035#31605
4250834#33152
14745049#35241
3714430#37938

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.524; 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 · 49647912