Structure of molecule 1586

Molecule card · MolClass #1586

Troleandomycin

Troleandomycin: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
TroleandomycinFlucanozole Synergizer · compound_name
103685161Liver Toxcicity · compound_name
MolClass ID
1586
InChIKey
LQCLVBQBTUVCEQ-QTFUVMRISA-N
Canonical SMILES
COC1CC(OC(C)C1(OC(C)=O))OC4C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C2(CO2)(CC(C)C(OC3OC(C)CC(C3(OC(C)=O))N(C)C)C4(C))
Standard InChI
InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
Stored Murcko scaffold
O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCC4(OC4)[CH]CCCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
16
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
184.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
813.97 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.916
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Troleandomycin

  • Liver Toxcicity

    Dataset #17 · 103685161