Molecule card · MolClass #93023

AZM1044

AZM1044: 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: 93023
InChIKey: HBPBDXCRQNUJKK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C4=C(C)NC=1CC(C)(C)CC(=O)C=1C4(c2ccc(cc2)c3ccc(cc3)C(F)(F)F)
Standard InChI: InChI=1S/C27H26F3NO3/c1-15-22(25(33)34-4)23(24-20(31-15)13-26(2,3)14-21(24)32)18-7-5-16(6-8-18)17-9-11-19(12-10-17)27(28,29)30/h5-12,23,31H,13-14H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)C3C=CNC4=C3[CH]CCC4

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.

1374529#13141
AZM1042#93021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.712; 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 · AZM1044