Molecule card · MolClass #5565

471-80-7

471-80-7: 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: 5565
InChIKey: QFVOYBUQQBFCRH-UHFFFAOYSA-N
Canonical SMILES: C=C3CC24(CCC1C(C)(CCCC1(C)C4(CCC3(O)(C2)))C(=O)O)
Standard InChI: InChI=1S/C20H30O3/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/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)
Stored Murcko scaffold: [CH]1CC23CCC4CCCCC4C3CCC1C2

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.

51576-10-4#5125
27975-19-5#5688
22338-69-8#5958
6730-83-2#6285
95307-47-4#7031
471-80-7#8916
74374036#27633
74374039#28168
74374045#29756

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.994; 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 · 471-80-7