Molecule card · MolClass #7353

4403-90-1

4403-90-1: 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: 7353
InChIKey: IMOYUMWGJOTJTF-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(Nc1ccc(N)c2C(=O)c3ccccc3(C(=O)c12))c(c4)S(=O)(=O)O
Standard InChI: InChI=1S/C21H16N2O5S/c1-11-6-8-15(17(10-11)29(26,27)28)23-16-9-7-14(22)18-19(16)21(25)13-5-3-2-4-12(13)20(18)24/h2-10,23H,22H2,1H3,(H,26,27,28)
Stored Murcko scaffold: c1ccc(cc1)Nc2cccc3cc4ccccc4cc32

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.

2580-78-1#3195
81-48-1#3858
4947-27-7#5086
3246414#9970
272572#11178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.821; 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.

Toxicity Benchmark
Dataset #5 · 4403-90-1