Molecule card · MolClass #14313

3068854

3068854: 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: 14313
InChIKey: ZLCXGHHFCVSSRK-UHFFFAOYSA-O
Canonical SMILES: C[n+]1ccc2ccc(O)cc2(c1)
Standard InChI: InChI=1S/C10H9NO/c1-11-5-4-8-2-3-10(12)6-9(8)7-11/h2-7H,1H3/p+1
Stored Murcko scaffold: c1ccc2c[nH+]ccc2c1

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.

24808931#26169
24802951#26416

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 160.193 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.271; 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 · 3068854