Molecule card · MolClass #8896

29975-16-4

29975-16-4: 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: 8896
InChIKey: XGBFHVFOWLVOBT-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C4=NC=C2NN=CN2c3ccc(cc34)Cl
Standard InChI: InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-10,20H
Stored Murcko scaffold: N1=CN2C(=CN=C(c3ccccc3)c4ccccc42)N1

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.739 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.93; 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.

Ames Categorization
Dataset #6 · 29975-16-4