Molecule card · MolClass #92978

AZM999

AZM999: 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: 92978
InChIKey: CTEITUDGLRIHMG-GOSISDBHSA-N
Canonical SMILES: [H]C(C)(C2=Nc3ncccc3(C(=O)N2(c1ccc(cc1)Cl)))N(CC4CCS(=O)(=O)CC4)C(=O)Cc5ccc(c(F)c5)C(F)(F)F
Standard InChI: InChI=1S/C30H27ClF4N4O4S/c1-18(28-37-27-23(3-2-12-36-27)29(41)39(28)22-7-5-21(31)6-8-22)38(17-19-10-13-44(42,43)14-11-19)26(40)16-20-4-9-24(25(32)15-20)30(33,34)35/h2-9,12,15,18-19H,10-11,13-14,16-17H2,1H3/t18-/m1/s1
Stored Murcko scaffold: n1cccc2[CH]N(c3ccccc3)C(=Nc12)CN([CH]Cc4ccccc4)CC5CCSCC5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 651.074 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.682; 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 · AZM999