Molecule card · MolClass #3653

4368-56-3

4368-56-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3653
InChIKey: GMBNNHLANOGOAU-UHFFFAOYSA-N
Canonical SMILES: Nc2c(cc(NC1CCCCC1)c3C(=O)c4ccccc4(C(=O)c23))S(=O)(=O)O
Standard InChI: InChI=1S/C20H20N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27)
Stored Murcko scaffold: c1ccc2cc3c(cccc3NC4CCCCC4)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: 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: 400.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.646; 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 · 4368-56-3
Ames Categorization
Dataset #6 · 4368-56-3