Molecule card · MolClass #17127

1950859

1950859: 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: 17127
InChIKey: VFSCAXGPMNIWEZ-RYRKJORJSA-N
Canonical SMILES: CCC(=O)OC2(CCN(C)C1CCCC12)(c3ccccc3)
Standard InChI: InChI=1S/C18H25NO2/c1-3-17(20)21-18(14-8-5-4-6-9-14)12-13-19(2)16-11-7-10-15(16)18/h4-6,8-9,15-16H,3,7,10-13H2,1-2H3/t15-,16+,18+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2CCNC3CCCC32

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.128; 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 · 1950859