Molecule card · MolClass #92511

AZM514

AZM514: 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: 92511
InChIKey: YFTFPJHCROIDGR-VWLOTQADSA-N
Canonical SMILES: [H]C(Cc1ccccc1(F))(C(O)=O)N2CCC(CC2)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C26H31Cl2FN2O3/c27-22-6-5-21(16-23(22)28)34-20-9-11-30(12-10-20)17-18-7-13-31(14-8-18)25(26(32)33)15-19-3-1-2-4-24(19)29/h1-6,16,18,20,25H,7-15,17H2,(H,32,33)/t25-/m0/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CC2)CC3CCN(CCc4ccccc4)CC3

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.

AZM411#92412
AZM459#92459
AZM511#92508
AZM512#92509
AZM588#92579
AZM589#92580
AZM592#92583
AZM593#92584
AZM600#92590
AZM602#92592
AZM606#92596
AZM615#92605
AZM639#92629
AZM642#92631
AZM645#92633
AZM646#92634
AZM675#92661
AZM685#92671
AZM686#92672
AZM688#92674

View all molecules with this scaffold →

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.516; 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 · AZM514