Molecule card · MolClass #6715

71432-00-3

71432-00-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6715
InChIKey: XNMMIBUNQVKUQC-UHFFFAOYSA-N
Canonical SMILES: O=C1Oc4cccc3ccc2c5ccccc5(cc1c2c34)
Standard InChI: InChI=1S/C19H10O2/c20-19-15-10-12-4-1-2-6-13(12)14-9-8-11-5-3-7-16(21-19)17(11)18(14)15/h1-10H
Stored Murcko scaffold: O1[CH]c2cc3ccccc3c4ccc5cccc1c5c24

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.3; 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.

Toxicity Benchmark
Dataset #5 · 71432-00-3
Ames Categorization
Dataset #6 · 71432-00-3