Molecule card · MolClass #7708

141511-28-6

141511-28-6: 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: 7708
InChIKey: YKDMOHKMDIVHQS-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2cc3CCc4cc1CCCCc1c5CCc(c2)c3c45
Standard InChI: InChI=1S/C20H19NO2/c22-21(23)16-10-14-6-5-13-9-12-3-1-2-4-17(12)18-8-7-15(11-16)19(14)20(13)18/h9-11H,1-8H2
Stored Murcko scaffold: c1cc2c-3c(c1)CCc4c3c(cc5c4CCCC5)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.964; 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.

Ames Categorization
Dataset #6 · 141511-28-6