Structure of molecule 8878

Molecule card · MolClass #8878

1250-95-9

1250-95-9: 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

MolClass ID
8878
InChIKey
PRYIJAGAEJZDBO-CMLATAPCSA-N
Canonical SMILES
CC(C)CCCC(C)C1CCC2C3CC5OC45(CC(O)CCC4(C)(C3(CCC12(C))))
Standard InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21+,22+,23+,24+,25-,26-,27+/m1/s1
Stored Murcko scaffold
O1C2CC3C4CCCC4CCC3C5CCCCC125

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
32.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.654 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.595
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.

  • Ames Categorization

    Dataset #6 · 1250-95-9