Molecule card · MolClass #92614

AZM624

AZM624: 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: 92614
InChIKey: MNRULTNYMVKEMA-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc3ccc(cc3(CN1CCN(CC1)S(=O)(=O)c2ccccc2))C(F)(F)F
Standard InChI: InChI=1S/C20H21F3N2O5S/c21-20(22,23)16-6-7-18(30-14-19(26)27)15(12-16)13-24-8-10-25(11-9-24)31(28,29)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2,(H,26,27)
Stored Murcko scaffold: S(c1ccccc1)N2CCN(Cc3ccccc3)CC2

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.

AZM254#92262
AZM630#92620
AZM631#92621
AZM636#92626
AZM648#92636
AZM649#92637
AZM652#92640
AZM658#92646
AZM664#92652
Clc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1#154797

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.685; 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 · AZM624