Molecule card · MolClass #28029

56314658

56314658: 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: 56314658Antifungal Pump Inhibitors · compound_name
MolClass ID: 28029
InChIKey: XJIAVYYCXSQJAZ-AEMKYPDXSA-N
Canonical SMILES: COC(=O)C36(OCC45(C(CC2C(C)C=C(OC1OC(CO)C(O)C(O)C1(O))C(=O)C2(C)C4(C(O)C3(O)))OC(=O)C(OC(=O)C=C(C)C(C)(C)OC(C)=O)C56))
Standard InChI: InChI=1S/C36H48O18/c1-13-8-17(50-31-23(42)22(41)21(40)18(11-37)51-31)28(44)34(6)16(13)10-19-35-12-49-36(32(47)48-7,29(45)24(43)26(34)35)27(35)25(30(46)52-19)53-20(39)9-14(2)33(4,5)54-15(3)38/h8-9,13,16,18-19,21-27,29,31,37,40-43,45H,10-12H2,1-7H3/b14-9+/t13-,16+,18?,19-,21-,22-,23+,24-,25-,26-,27-,29+,31-,34+,35-,36+/m1/s1
Stored Murcko scaffold: O1[CH]CC2C3OCC42C1CC5CC=C(OC6OCCCC6)[CH]C5C4CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 271.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 768.757 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.671; 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 · 56314658