Molecule card · MolClass #7386

93-46-9

93-46-9: 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: 7386
InChIKey: VETPHHXZEJAYOB-UHFFFAOYSA-N
Canonical SMILES: c1ccc2cc(ccc2(c1))Nc3ccc(cc3)Nc4ccc5ccccc5(c4)
Standard InChI: InChI=1S/C26H20N2/c1-3-7-21-17-25(11-9-19(21)5-1)27-23-13-15-24(16-14-23)28-26-12-10-20-6-2-4-8-22(20)18-26/h1-18,27-28H
Stored Murcko scaffold: c1ccc2cc(ccc2c1)Nc3ccc(cc3)Nc4ccc5ccccc5c4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.978; 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 · 93-46-9
Ames Categorization
Dataset #6 · 93-46-9