Molecule card · MolClass #13085

1917858

1917858: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13085
InChIKey: DJNOIDGQRCWGSS-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)N=NC3C(C)=NN(c2ccccc2)C3(=O)
Standard InChI: InChI=1S/C18H17N5O2/c1-12-17(18(25)23(22-12)16-6-4-3-5-7-16)21-20-15-10-8-14(9-11-15)19-13(2)24/h3-11,17H,1-2H3,(H,19,24)
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
1913360#11359
1913358#11398
1913356#12577
1913605#12583
49642102#31968

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.821; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917858