Molecule card · MolClass #93000

AZM1021

AZM1021: 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: 93000
InChIKey: QCUZOJBYWQPLIN-BNMFZAHFSA-N
Canonical SMILES: [H]C(C=CC(=O)OCC)(CC1([H])(CCNC1(=O)))NC(=O)C([H])(CC#C)N3C=CC=C(NC(=O)c2cc(C)on2)C3(=O)
Standard InChI: InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/b10-9+/t17-,18+,21-/m0/s1
Stored Murcko scaffold: n1occc1[CH]NC2=CC=CN([CH]2)C[CH]NCCC3[CH]NCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.871; 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 · AZM1021