Molecule card · MolClass #5742

74550-97-3

74550-97-3: 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: 5742
InChIKey: JGQGCJKPBAYEHO-UHFFFAOYSA-N
Canonical SMILES: O=C4CN(CCN2CC(=O)N(CN1CCOCC1)C(=O)C2)CC(=O)N4(CN3CCOCC3)
Standard InChI: InChI=1S/C20H32N6O6/c27-17-11-23(12-18(28)25(17)15-21-3-7-31-8-4-21)1-2-24-13-19(29)26(20(30)14-24)16-22-5-9-32-10-6-22/h1-16H2
Stored Murcko scaffold: O1CCN(CN2[CH]CN(C[CH]2)CCN3C[CH]N([CH]C3)CN4CCOCC4)CC1

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.612; 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 · 74550-97-3
Ames Categorization
Dataset #6 · 74550-97-3