Molecule card · MolClass #17158

3122740

3122740: 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: 17158
InChIKey: CLTZRVUBOGKDSJ-UHFFFAOYSA-N
Canonical SMILES: CCC2CC(=O)Oc3cc(C)c1c(coc1c23)C(C)(C)C
Standard InChI: InChI=1S/C18H20O3/c1-6-11-8-14(19)21-13-7-10(2)15-12(18(3,4)5)9-20-17(15)16(11)13/h7-9H,6H2,1-5H3
Stored Murcko scaffold: O1[CH]C=Cc2c1ccc3ccoc32

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.

49667133#34385
7976661#36638
4265605#36786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.269; 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.

Auto-fluorescence Prediction
Dataset #13 · 3122740