Molecule card · MolClass #17450

424

424: 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: 17450
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
Canonical SMILES: C=CC1(C)(CC(=O)C3(O)(C(C)(O1)C(OC(C)=O)C(O)C2C(C)(C)CCC(O)C23(C)))
Standard InChI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
Stored Murcko scaffold: O1CC[CH]C2C1CCC3CCCCC32

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.

LOPAC 00432#435
14719314#27432
CC1(C)CCC(O)C2(C)C1C(O)C(O)C1(C)OC(C)(CC(=O)C12O)C=C#156507

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 113.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.43; 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 · 424