Molecule card · MolClass #1394

Anabasine

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: AnabasineFlucanozole Synergizer · compound_name
641266HSP90 PPI Inhibition · compound_name
MolClass ID: 1394
InChIKey: MTXSIJUGVMTTMU-SNVBAGLBSA-N
Canonical SMILES: C1CCC(NC1)c2cccnc2
Standard InChI: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1
Stored Murcko scaffold: n1cccc(c1)C2NCCCC2

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.

C1CCC(NC1)c1cccnc1#155198
Cl.c1cncc(C2CCCCN2)c1#155709

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 162.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.249; 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.

Flucanozole Synergizer
Dataset #3 · Anabasine
HSP90 PPI Inhibition
Dataset #9 · 641266