Structure of molecule 16376

Molecule card · MolClass #16376

1940542

1940542: 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
16376
InChIKey
LFBOEUGQWILAMO-NBVRZTHBSA-N
Canonical SMILES
COc1ccc(cc1)C=C3CC4C5CC=C2CC(O)CCC2(C)C5(CCC4(C)(C3(=O)))
Standard InChI
InChI=1S/C27H34O3/c1-26-12-10-20(28)16-19(26)6-9-22-23(26)11-13-27(2)24(22)15-18(25(27)29)14-17-4-7-21(30-3)8-5-17/h4-8,14,20,22-24,28H,9-13,15-16H2,1-3H3/b18-14+
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH]C3CCC4C5C(=CCC4C3C2)CCCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
46.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.558 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.623
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 · 1940542