Molecule card · MolClass #15657

2141044

2141044: 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: 15657
InChIKey: SQOJOAFXDQDRGF-KIYMSOHOSA-N
Canonical SMILES: CC2C(=O)OC3C(O)C46(C1CC(C(C)(C)C)C56(C(O)C(=O)OC5(OC4(C(=O)O1)(C23(O)))))
Standard InChI: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11?,15?,17?,18+,19-,20-/m1/s1
Stored Murcko scaffold: O1[CH]CC23CCC4O[CH]C5(OC12)C6C[CH]OC6CC453

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.

Ginkgolide A#1608
49664997#25848
22401401#35584
22401402#35642
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C63C(O)C(=O)OC6OC4(C(=O)O5)C12O#155337
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O#155841

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.146; 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 · 2141044