Molecule card · MolClass #9636

160355

160355: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 160355P.falciparum Sensitivity · compound_name
103176908Liver Toxcicity · compound_name
MolClass ID: 9636
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Canonical SMILES: CCC(CO)Nc2nc(NCc1ccccc1)c3ncn(C(C)C)c3(n2)
Standard InChI: InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c3nc[nH]c13

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.

LOPAC 00459#810
LOPAC 01191#1021
1214-39-7#3359
583#16162
3054836#17468

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.506; 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.

P.falciparum Sensitivity
Dataset #8 · 160355
Liver Toxcicity
Dataset #17 · 103176908
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM580