Molecule card · MolClass #92303

AZM300

AZM300: 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: 92303
InChIKey: HEQNNPHUJZSSCR-HKBQPEDESA-N
Canonical SMILES: [H]C(CCN1CCC(CC1)N(CC)C(=O)Cc2ccc(cc2)S(C)(=O)=O)(c3ccc(F)cc3)c4ccc(cc4)S(C)(=O)=O
Standard InChI: InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)23-24-5-13-29(14-6-24)41(2,37)38)28-17-20-34(21-18-28)22-19-31(25-7-11-27(33)12-8-25)26-9-15-30(16-10-26)42(3,39)40/h5-16,28,31H,4,17-23H2,1-3H3/t31-/m0/s1
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4

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.

AZM83#92119
AZM84#92120
AZM97#92127
AZM114#92138
AZM117#92141
AZM128#92149
AZM142#92162
AZM154#92172
AZM155#92173
AZM158#92176
AZM290#92293
AZM292#92295
AZM296#92299
AZM297#92300
AZM299#92302
AZM318#92321
AZM423#92424
AZM454#92454
AZM461#92461

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 614.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.119; 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 · AZM300