Molecule card · MolClass #16764

1921225

1921225: 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: 16764
InChIKey: OPVJJXUSUVCARF-UHFFFAOYSA-N
Canonical SMILES: CC(C)NCC(O)COC1CC2CCCCC2(CN1)
Standard InChI: InChI=1S/C15H24N2O2/c1-11(2)16-9-14(18)10-19-15-7-12-5-3-4-6-13(12)8-17-15/h7-8,11,14,16,18H,3-6,9-10H2,1-2H3
Stored Murcko scaffold: n1ccc2c(c1)CCCC2

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.

17512029#32775
14741623#40155
14740992#43501
857461#46372

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.135; 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 · 1921225