Molecule card · MolClass #17177

3012418

3012418: 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: 17177
InChIKey: WIKBRMUYFUUQKZ-NXHOZURCSA-N
Canonical SMILES: CC#CCOCCC=C1C(C)C(OC)c2ccccc12
Standard InChI: InChI=1S/C18H22O2/c1-4-5-12-20-13-8-11-15-14(2)18(19-3)17-10-7-6-9-16(15)17/h6-7,9-11,14,18H,8,12-13H2,1-3H3/b15-11+/t14-,18+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)[CH]CC2

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.

85200859#26433
858371#26884
4249836#28673
26727545#28818
857947#40144
4247503#42162
17411260#43672
14728401#43884
Oc1c(Cl)cc(Cl)c2CCC(=O)c12#152940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.821; 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 · 3012418