Structure of molecule 17688

Molecule card · MolClass #17688

1239211

1239211: 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
17688
InChIKey
UJYDHEXNGSYONQ-UHFFFAOYSA-N
Canonical SMILES
CCC2(CC)(Cc1ccccc1C(N2)=C3C(=O)CC(C)(C)CC3(=O))
Standard InChI
InChI=1S/C21H27NO2/c1-5-21(6-2)11-14-9-7-8-10-15(14)19(22-21)18-16(23)12-20(3,4)13-17(18)24/h7-10,22H,5-6,11-13H2,1-4H3
Stored Murcko scaffold
c1ccc2c(c1)C(NCC2)=C3[CH]CCC[CH]3

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
3
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
46.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.445 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.121
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 · 1239211