Structure of molecule 1198

Molecule card · MolClass #1198

LOPAC 01276

LOPAC 01276: 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
ThapsigarginCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
1198
InChIKey
IXFPJGBNCFXKPI-ODLFYWEKSA-N
Canonical SMILES
[H]C13(C(OC(=O)CCCCCCC)C(OC(=O)C(C)=CC)C(C)=C3(C2OC(=O)C(C)(O)C2(O)(C(CC1(C)(OC(C)=O))OC(=O)CCC)))
Standard InChI
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-
Stored Murcko scaffold
O1[CH]CC2CCCC3C(=CCC3)C12

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
171.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
650.755 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.102
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1243