Molecule card · MolClass #2800

4531-49-1

4531-49-1: 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: 2800
InChIKey: VTGOEJALMFECDQ-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(=O)C(N=Nc1ccc(cc1Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2(OC))c(c3)Cl)C(C)=O)
Standard InChI: InChI=1S/C34H30Cl2N6O6/c1-19(43)31(33(45)37-27-9-5-7-11-29(27)47-3)41-39-25-15-13-21(17-23(25)35)22-14-16-26(24(36)18-22)40-42-32(20(2)44)34(46)38-28-10-6-8-12-30(28)48-4/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)
Stored Murcko scaffold: N(=NC[CH]Nc1ccccc1)c2ccc(cc2)-c3ccc(N=NC[CH]Nc4ccccc4)cc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 689.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.658; 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 · 4531-49-1