Molecule card · MolClass #92996

AZM1017

AZM1017: 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: 92996
InChIKey: VVVQUPAWRFBZMZ-INIZCTEOSA-O
Canonical SMILES: [H]C(CCC)(CNC(=O)c1nc(c(N)nc1(N))Cl)[N+](C)(C)CCCc2ccc(cc2)OC
Standard InChI: InChI=1S/C22H33ClN6O2/c1-5-7-16(14-26-22(30)18-20(24)28-21(25)19(23)27-18)29(2,3)13-6-8-15-9-11-17(31-4)12-10-15/h9-12,16H,5-8,13-14H2,1-4H3,(H4-,24,25,26,28,30)/p+1/t16-/m0/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NCC[NH2+]CCCc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.998 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.164; 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 · AZM1017