Molecule card · MolClass #1647

Ajmaline

Ajmaline: 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: AjmalineFlucanozole Synergizer · compound_name
56463108Antifungal Pump Inhibitors · compound_name
MolClass ID: 1647
InChIKey: CJDRUOGAGYHKKD-FCXWBZPOSA-N
Canonical SMILES: CCC5C(O)N4C6CC23(C(O)C6(C5(CC4(C3(N(C)c1ccccc12)))))
Standard InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15+,16?,17-,18+,19+,20?/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)NC3C4N5CCC(C4)C6CC23CC56

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.

3174607#16249
103293353#25324
CCC1C(O)N2C3CC1C1C(O)C4(CC12)C3N(C)c1ccccc14#155357
CCC1C2CC3C4N(C)c5ccccc5C54CC(C2C5OC(C)=O)N3C1OC(C)=O#156345

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.166; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Ajmaline
Antifungal Pump Inhibitors
Dataset #18 · 56463108