Molecule card · MolClass #92455

AZM455

AZM455: 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: 92455
InChIKey: FOUGTHXAKKBTGL-INIZCTEOSA-N
Canonical SMILES: [H]C1(O)(CON(C1)C(=O)c5c(Cc2ccnc3ccccc23)sc4c5(C(=O)N(C)C(=O)N4(CC(C)C)))
Standard InChI: InChI=1S/C25H26N4O5S/c1-14(2)11-28-24-21(22(31)27(3)25(28)33)20(23(32)29-12-16(30)13-34-29)19(35-24)10-15-8-9-26-18-7-5-4-6-17(15)18/h4-9,14,16,30H,10-13H2,1-3H3/t16-/m0/s1
Stored Murcko scaffold: n1cnc2sc(c([CH]N3OCCC3)c2c1)Cc4ccnc5ccccc54

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.478; 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 · AZM455