Molecule card · MolClass #4122

80984-66-3

80984-66-3: 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: 4122
InChIKey: XTXDCYVRZVNRDU-UHFFFAOYSA-N
Canonical SMILES: c1cc2C6NC6(c3cccc4C5NC5(c(c1)c2c34))
Standard InChI: InChI=1S/C16H12N2/c1-3-7-11-8(4-1)14-16(18-14)10-6-2-5-9(12(10)11)15-13(7)17-15/h1-6,13-18H
Stored Murcko scaffold: c1cc2c-3c(c1)C4NC4c5cccc(c53)C6NC26

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.354; 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 · 80984-66-3
Ames Categorization
Dataset #6 · 80984-66-3