Molecule card · MolClass #7312

103124-60-3

103124-60-3: 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: 7312
InChIKey: IAENMCZHYXTLTE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(=NNc1ccc(cc1Cl)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(c2)Cl)C(=O)OCC
Standard InChI: InChI=1S/C26H28Cl2N4O8/c1-5-37-23(33)21(24(34)38-6-2)31-29-19-11-9-15(13-17(19)27)16-10-12-20(18(28)14-16)30-32-22(25(35)39-7-3)26(36)40-8-4/h9-14,29-30H,5-8H2,1-4H3
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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.112; 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 · 103124-60-3