Molecule card · MolClass #16291

1954067

1954067: 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: 16291
InChIKey: PKVGSSXTDXHOQC-OUGVLDODSA-N
Canonical SMILES: CC3(O)(CCC2C4CCC5(C)(CC(=O)C(=Cc1ccccc1)CC5(C)(C4(CCC23(C)))))
Standard InChI: InChI=1S/C28H38O2/c1-25-13-10-21-22-12-15-28(4,30)26(22,2)14-11-23(21)27(25,3)17-20(24(29)18-25)16-19-8-6-5-7-9-19/h5-9,16,21-23,30H,10-15,17-18H2,1-4H3/b20-16+/t21?,22?,23?,25-,26?,27?,28-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]CC3CCC4C5CCCC5CCC4C3C2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.194; 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 · 1954067