Molecule card · MolClass #92990

AZM1011

AZM1011: 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: 92990
InChIKey: XRLOEZGWBZHADC-UHFFFAOYSA-N
Canonical SMILES: CC(C)c7nc1ccccc1n7(c4nc(c5nc(OC2CN(C2)C3CCS(=O)(=O)CC3)n(C)c5(n4))N6CCOCC6)
Standard InChI: InChI=1S/C28H36N8O4S/c1-18(2)24-29-21-6-4-5-7-22(21)36(24)27-31-25-23(26(32-27)34-10-12-39-13-11-34)30-28(33(25)3)40-20-16-35(17-20)19-8-14-41(37,38)15-9-19/h4-7,18-20H,8-17H2,1-3H3
Stored Murcko scaffold: n1cn(-c2nc3[nH]c(nc3c(n2)N4CCOCC4)OC5CN(C5)C6CCSCC6)c7ccccc17

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.768; 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 · AZM1011