Molecule card · MolClass #93040

AZM1062

AZM1062: 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: 93040
InChIKey: WQCBFZDVUJBJNR-RRHRGVEJSA-N
Canonical SMILES: [H]C(CCN1CCC(O)CC1)(CSc2ccccc2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc4ccc(cc4)N5CCN(CC5)c6cccc(c6)c8c(C(=O)O)c(C)n(CC)c8(c7ccc(cc7)Cl)
Standard InChI: InChI=1S/C52H56ClF3N6O7S3/c1-3-62-35(2)48(51(64)65)49(50(62)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)61-30-28-60(29-31-61)41-18-16-39(17-19-41)58-72(68,69)45-20-21-46(47(33-45)71(66,67)52(54,55)56)57-40(34-70-44-10-5-4-6-11-44)22-25-59-26-23-43(63)24-27-59/h4-21,32-33,40,43,57-58,63H,3,22-31,34H2,1-2H3,(H,64,65)/t40-/m1/s1
Stored Murcko scaffold: S(Nc1ccc(cc1)N2CCN(c3cccc(c3)-c4cc[nH]c4-c5ccccc5)CC2)c6ccc(cc6)NC(CSc7ccccc7)CCN8CCCCC8

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1065.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: 12.299; 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 · AZM1062