Molecule card · MolClass #11359

1913360

1913360: 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: 11359
InChIKey: JLXUFXYSMWPCQF-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N=NC3C(C)=NN(c2ccccc2)C3(=O)
Standard InChI: InChI=1S/C17H16N4O2/c1-12-16(19-18-13-7-6-10-15(11-13)23-2)17(22)21(20-12)14-8-4-3-5-9-14/h3-11,16H,1-2H3
Stored Murcko scaffold: N(=NC1C=NN([CH]1)c2ccccc2)c3ccccc3

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.

NOCAS_M322#7106
1934-21-0#8983
1913358#11398
1913356#12577
1913605#12583
1917858#13085
49642102#31968

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.482; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913360