Molecule card · MolClass #92985

AZM1006

AZM1006: 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: 92985
InChIKey: VGEXRDWWPSGZDH-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c5cc(NC(=O)NCc1ccccc1Sc3ccc4nnc(c2ccccc2SCCO)n4(c3))n(n5)c6ccc(O)c(c6)Cl
Standard InChI: InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
Stored Murcko scaffold: n1nc(-c2ccccc2)n3cc(Sc4ccccc4CN[CH]Nc5ccnn5-c6ccccc6)ccc13

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 700.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.269; 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 · AZM1006