Molecule card · MolClass #92751

AZM770

AZM770: 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: 92751
InChIKey: AKGAYMDCLUSCDA-QLYZNEQGSA-N
Canonical SMILES: [H]C(C)(Cc1cccc(c1)CC(=O)NC34(CC2CC(CC(C2)C3)C4))NCC([H])(O)c5ccc(O)c(CO)c5
Standard InChI: InChI=1S/C30H40N2O4/c1-19(31-17-28(35)25-5-6-27(34)26(13-25)18-33)7-20-3-2-4-21(8-20)12-29(36)32-30-14-22-9-23(15-30)11-24(10-22)16-30/h2-6,8,13,19,22-24,28,31,33-35H,7,9-12,14-18H2,1H3,(H,32,36)/t19-,22?,23?,24?,28+,30?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CCNCCc2cccc(c2)C[CH]NC34CC5CC(CC(C5)C3)C4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.651 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.563; 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 · AZM770