Structure of molecule 16812

Molecule card · MolClass #16812

1497952

1497952: 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
16812
InChIKey
NWOUTDZVRWQQMQ-FIIAJNRLSA-N
Canonical SMILES
CC(=O)OC1CCC2(C)(C3C(CC4(C)(C(=CCC4(C3(CCC2(C)(C1))))OC(C)=O))OC(C)=O)
Standard InChI
InChI=1S/C26H38O6/c1-15(27)30-18-9-12-26(6)23-19(10-11-24(26,4)13-18)20-7-8-22(32-17(3)29)25(20,5)14-21(23)31-16(2)28/h8,18-21,23H,7,9-14H2,1-6H3/t18?,19?,20?,21?,23?,24-,25?,26?/m0/s1
Stored Murcko scaffold
C1=CC2CCC3C4CCCCC4CCC3C2C1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
78.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.577 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.212
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1497952