Molecule card · MolClass #17239

1982908

1982908: 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: 17239
InChIKey: POAYAXYAHFPDJA-UHFFFAOYSA-N
Canonical SMILES: CC=2CCCC(C)(C)C=2(CCC1(C)(OC(=O)OC1(=C)))
Standard InChI: InChI=1S/C16H24O3/c1-11-7-6-9-15(3,4)13(11)8-10-16(5)12(2)18-14(17)19-16/h2,6-10H2,1,3-5H3
Stored Murcko scaffold: O1[CH]OC([CH]1)CCC2=CCCCC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.481; 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 · 1982908