Molecule card · MolClass #24171

HMDB05849

HMDB05849: 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

Imported compound names: HMDB05849Metabolite Likeness · compound_name
MolClass ID: 24171
InChIKey: SVVBAQWKVKIHDH-FMKNUBLKSA-N
Canonical SMILES: CC34(CCC2C(C(O)CC1=CC(O)CCC12(C))C4(CCC3(O)))
Standard InChI: InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,12-17,20-22H,3-8,10H2,1-2H3/t12-,13-,14-,15+,16-,17-,18-,19-/m0/s1
Stored Murcko scaffold: C1=C2CCC3C(CCC4CCCC43)C2CCC1

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.

Lynestrenol#1559
Ethynodiol diacetate#1964
CC(=O)OC1CCC2C3CCC4(C)C(CCC4(OC(C)=O)C#C)C3CCC2=C1#155115
CC12CCC3C(CCC4=CCCCC34)C1CCC2(O)C#C#155295
CC(=O)OC1CCC2C3CCC4(C)C(CC(C#C)C4OC(C)=O)C3CCC2=C1#156570

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.034; 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.

Metabolite Likeness
Dataset #15 · HMDB05849