Molecule card · MolClass #29571

57264334

57264334: 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: 57264334Antifungal Pump Inhibitors · compound_name
MolClass ID: 29571
InChIKey: LZCOQTDXKCNBEE-ARRBXOIYSA-N
Canonical SMILES: C[N+]3(C)(C1CC(CC3(C2OC12))OC(=O)C(CO)c4ccccc4)
Standard InChI: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14?,15?,16?,17?/m1/s1
Stored Murcko scaffold: O([CH]Cc1ccccc1)C2CC3[NH2+]C(C2)C4OC43

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.

LOPAC 01207#1025
LOPAC 00232#1028
Scopolamin-N-oxide hydrobromide#1569
[BrH-].CCCC[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#153698
[O-][N+]([O-])=O.C[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#154068
[BrH-].C[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#154077
Br.[O-][N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#155307

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.595; 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 · 57264334