Structure of molecule 1284

Molecule card · MolClass #1284

Aconitine

Aconitine: 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
AconitineFlucanozole Synergizer · compound_name
MolClass ID
1284
InChIKey
XFSBVAOIAHNAPC-CZFAXEQISA-N
Canonical SMILES
CCN3CC1(COC)(C(O)CC(OC)C24(C5CC7(O)(C(OC)C(O)C(OC(C)=O)(C(C(OC)C12)C34)C5C7(OC(=O)c6ccccc6))))
Standard InChI
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26-,27+,28-,29-,31+,32-,33+,34-/m1/s1
Stored Murcko scaffold
O([CH]c1ccccc1)C2C3CCC4C5CC6C7CNC5C6(CCC7)C(C3)C24

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
153.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
645.738 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.491
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 · Aconitine