Molecule card · MolClass #2457

2475-33-4

2475-33-4: 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: 2457
InChIKey: DEBNXNYVEQYHSN-UHFFFAOYSA-N
Canonical SMILES: O=C%10c%11ccccc%11(C(=O)c9c%10(ccc5c9([nH]c6c7C(=O)c8ccccc8(C(=O)c7(c4[nH]c2c(ccc1C(=O)c3ccccc3(C(=O)c12))c4c56)))))
Standard InChI: InChI=1S/C42H16N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16H
Stored Murcko scaffold: c1ccc2cc3c(ccc4c3[nH]c5c6cc7ccccc7cc6c8[nH]c9c(ccc%10cc%11ccccc%11cc%109)c8c45)cc2c1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 134 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 646.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.298; 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 · 2475-33-4