Molecule card · MolClass #15568

76

76: 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: 15568
InChIKey: BWMFRQKICHXLSH-HNGJLOMUSA-N
Canonical SMILES: CC3(O)(CC24(CC(O)C1(O)(C(CC(O)C1(C)(C))C(C)(O)C4(CCC3(C2(O))))))
Standard InChI: InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19-,20-/m0/s1
Stored Murcko scaffold: C1CC2CCC34CCC(CCC3CC2C1)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.

CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O#155608

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.335; 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 · 76