Molecule card · MolClass #8707

141511-30-0

141511-30-0: 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: 8707
InChIKey: WZCVHTPFJLPWLU-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c5ccc4c(CCc3cc2c(CCc1ccccc12)cc34)c5
Standard InChI: InChI=1S/C22H17NO2/c24-23(25)18-9-10-20-15(11-18)7-8-17-12-21-16(13-22(17)20)6-5-14-3-1-2-4-19(14)21/h1-4,9-13H,5-8H2
Stored Murcko scaffold: c1ccc2c(c1)-c3cc4c(cc3CC2)-c5ccccc5CC4

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: 327.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.442; 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 · 141511-30-0