Molecule card · MolClass #92656

AZM668

AZM668: 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: 92656
InChIKey: SEPMRQHFLHXBBG-QFIPXVFZSA-N
Canonical SMILES: [H]C(O)(CNCCN(CCCC)C(=O)CCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23
Standard InChI: InChI=1S/C26H35N3O5S/c1-2-3-14-29(23(32)12-17-34-16-11-19-7-5-4-6-8-19)15-13-27-18-22(31)20-9-10-21(30)24-25(20)35-26(33)28-24/h4-10,22,27,30-31H,2-3,11-18H2,1H3,(H,28,33)/t22-/m0/s1
Stored Murcko scaffold: [N]([CH]CCOCCc1ccccc1)CCNCCc2cccc3N[CH]Sc32

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.

AZM656#92644
AZM671#92659
AZM798#92779
AZM812#92793
AZM814#92795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.652; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM668