Molecule card · MolClass #1364

Cytisine (-)

Cytisine (-): 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

Imported compound names: Cytisine (-)Flucanozole Synergizer · compound_name
MolClass ID: 1364
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Canonical SMILES: O=C2C=CC=C3C1CNCC(C1)CN23
Standard InChI: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
Stored Murcko scaffold: C1=C[CH]N2C(=C1)C3CNCC(C2)C3

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.

3172862#14704
O=C1C=CC=C2C3CNCC(C3)CN12#155178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 190.242 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.251; 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 · Cytisine (-)