Molecule card · MolClass #1739

Thiocolchicoside

Thiocolchicoside: 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: ThiocolchicosideFlucanozole Synergizer · compound_name
MolClass ID: 1739
InChIKey: LEQAKWQJCITZNK-MSQQGMGVSA-N
Canonical SMILES: COc3c(cc2CCC(NC(C)=O)C1=CC(=O)C(=CC=C1c2c3(OC))SC)OC4OC(CO)C(O)C(O)C4(O)
Standard InChI: InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16?,19-,22-,23+,24-,27-/m1/s1
Stored Murcko scaffold: O(c1ccc2C3=CC=C[CH]C=C3CCCc2c1)C4OCCCC4

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.

COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3c2c1OC#155422

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.495; 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.

Flucanozole Synergizer
Dataset #3 · Thiocolchicoside