Molecule card · MolClass #92670

AZM684

AZM684: 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: 92670
InChIKey: FMRMQJKRHKYSLD-IBGZPJMESA-N
Canonical SMILES: [H]C(O)(CNCCSCCCNCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23
Standard InChI: InChI=1S/C22H29N3O3S2/c26-18-8-7-17(21-20(18)25-22(28)30-21)19(27)15-24-12-14-29-13-4-10-23-11-9-16-5-2-1-3-6-16/h1-3,5-8,19,23-24,26-27H,4,9-15H2,(H,25,28)/t19-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCSCCCNCCc3ccccc3

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.

AZM705#92689
AZM707#92691
AZM710#92694
AZM712#92696
AZM721#92705

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.963; 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 · AZM684