Molecule card · MolClass #17303

1981997

1981997: 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: 17303
InChIKey: IDMVWQFHJLQWAL-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc2OC3=CCCCC3(=Cc2(c1))
Standard InChI: InChI=1S/C13H11NO3/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)17-13/h4-8H,1-3H2
Stored Murcko scaffold: O1c2ccccc2C=C3C1=CCCC3

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: 52.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 229.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.862; 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 · 1981997