Molecule card · MolClass #5513

57309-30-5

57309-30-5: 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: 5513
InChIKey: CDINPVUAMFDXOH-UHFFFAOYSA-N
Canonical SMILES: ON5c1ccccc1C(=Nc2ccccc2)C5(c3ccccc3)(c4ccccc4)
Standard InChI: InChI=1S/C26H20N2O/c29-28-24-19-11-10-18-23(24)25(27-22-16-8-3-9-17-22)26(28,20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19,29H
Stored Murcko scaffold: N(c1ccccc1)=C2c3ccccc3NC2(c4ccccc4)c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.509; 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 · 57309-30-5