Molecule card · MolClass #5740

135086-90-7

135086-90-7: 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: 5740
InChIKey: JZILBASEJOVGQO-UHFFFAOYSA-N
Canonical SMILES: Oc4c5nc1ccccc1c5(nnn4(N=Cc2ccc(cc2)c3ccccc3))
Standard InChI: InChI=1S/C22H15N5O/c28-22-21-20(18-8-4-5-9-19(18)24-21)25-26-27(22)23-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-14,28H
Stored Murcko scaffold: n1nn(N=Cc2ccc(cc2)-c3ccccc3)cc-4nc5ccccc5c14

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: 5; 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: 76.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.204; 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 · 135086-90-7