Molecule card · MolClass #57856

DSHS 00509

DSHS 00509: 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: DSHS 00509Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 57856
InChIKey: VJUBSLKIYODGNM-DOJGAQBMSA-N
Canonical SMILES: CC5(CCC2C(CCC1CC=CCC12(C))C5(C=C3Nc4ccccc4(C3(=O))))(C(=O)O)
Standard InChI: InChI=1S/C26H31NO3/c1-25-13-6-5-7-16(25)10-11-17-19(25)12-14-26(2,24(29)30)20(17)15-22-23(28)18-8-3-4-9-21(18)27-22/h3-6,8-9,15-17,19-20,27H,7,10-14H2,1-2H3,(H,29,30)/b22-15+/t16?,17?,19?,20?,25-,26-/m0/s1
Stored Murcko scaffold: c1ccc2NC([CH]c2c1)=CC3CCCC4C5CC=CCC5CCC34

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.671; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DSHS 00509