Structure of molecule 6485

Molecule card · MolClass #6485

5711-16-0

5711-16-0: 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
6485
InChIKey
FFDZEKYNUVRVOG-UHFFFAOYSA-N
Canonical SMILES
CC3CC24(CCC1C(C)(CCCC1(C)C4(CCC3(O)(C2)))C(=O)O)
Standard InChI
InChI=1S/C20H32O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h13-15,23H,4-12H2,1-3H3,(H,21,22)
Stored Murcko scaffold
C1CCC2C(C1)CCC34CCC(CCC23)C4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
57.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.952
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.

  • Toxicity Benchmark

    Dataset #5 · 5711-16-0