Structure of molecule 1195

Molecule card · MolClass #1195

LOPAC 01112

LOPAC 01112: 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
Oligomycin ACompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
1195
InChIKey
MNULEGDCPYONBU-MQCNKYSOSA-N
Canonical SMILES
[H]C1(CC)(C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC3([H])(C(C)C([H])(CC1)OC2(CCC(C)C([H])(CC(C)O)O2)C3(C)))
Standard InChI
InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+
Stored Murcko scaffold
O1[CH]C=CCCC[CH]CCC[CH]CCCCC=CC=CCCCC2OC3(OCCCC3)CC1C2

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
180.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
791.064 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.052
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 · 1240