Molecule card · MolClass #92878

AZM899

AZM899: 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: 92878
InChIKey: KRPUFNAIBFHUHU-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1(OCC(=O)O))CN4CCc2ccccc2C4(C(=O)Nc3ccc(cc3Cl)Cl)
Standard InChI: InChI=1S/C26H24Cl2N2O4/c1-16-12-17(6-9-23(16)34-15-24(31)32)14-30-11-10-18-4-2-3-5-20(18)25(30)26(33)29-22-8-7-19(27)13-21(22)28/h2-9,12-13,25H,10-11,14-15H2,1H3,(H,29,33)(H,31,32)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2c3ccccc3CCN2Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.699; 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 · AZM899