Molecule card · MolClass #92445

AZM445

AZM445: 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: 92445
InChIKey: CXAGHAZMQSCAKJ-WAHHBDPQSA-N
Canonical SMILES: [H]C2(CCC(=O)N3CCCC([H])(C(=O)NC1([H])(CC(=O)OC1([H])(OCC)))N3(C2(=O)))(NC(=O)c5nccc4ccccc45)
Standard InChI: InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
Stored Murcko scaffold: n1ccc2ccccc2c1[CH]NC3[CH]N4N([CH]CC3)CCCC4[CH]NC5CO[CH]C5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.754; 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 · AZM445