Molecule card · MolClass #6016

103124-59-0

103124-59-0: 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: 6016
InChIKey: GYCGGBOAZZCQNE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(=NNc1ccc(cc1(OC))c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(c2)OC)C(=O)OCC
Standard InChI: InChI=1S/C28H34N4O10/c1-7-39-25(33)23(26(34)40-8-2)31-29-19-13-11-17(15-21(19)37-5)18-12-14-20(22(16-18)38-6)30-32-24(27(35)41-9-3)28(36)42-10-4/h11-16,29-30H,7-10H2,1-6H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.698; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 103124-59-0