Molecule card · MolClass #17612

2060246

2060246: 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: 17612
InChIKey: BOJKULTULYSRAS-JAAXSKLYSA-N
Canonical SMILES: C=C2CCC3C(C)(CO)C(O)CCC3(C)(C2(CC=C1C(O)COC1(=O)))
Standard InChI: InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16?,17-,19+,20+/m1/s1
Stored Murcko scaffold: O1[CH]C(=CCC2[CH]CCC3CCCCC23)CC1

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.

ANDROGRAPHOLIDE#2180
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O#155687

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.913; 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.

Auto-fluorescence Prediction
Dataset #13 · 2060246