Structure of molecule 1374

Molecule card · MolClass #1374

beta- Belladonnine dichloroethylate

beta- Belladonnine dichloroethylate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
beta- Belladonnine dichloroethylateFlucanozole Synergizer · compound_name
57264273Antifungal Pump Inhibitors · compound_name
MolClass ID
1374
InChIKey
LIIILPIXOYWUHW-GHTAYFCKSA-N
Canonical SMILES
CC[N+]7(C)(C1CCC7(CC(C1)OC(=O)C5CCC(C(=O)OC2CC3CCC(C2)[N+]3(C)(CC))(c4ccccc4)c6ccccc56))
Standard InChI
InChI=1S/C38H52N2O4/c1-5-39(3)27-16-17-28(39)23-31(22-27)43-36(41)34-20-21-38(26-12-8-7-9-13-26,35-15-11-10-14-33(34)35)37(42)44-32-24-29-18-19-30(25-32)40(29,4)6-2/h7-15,27-32,34H,5-6,16-25H2,1-4H3/q+2/t27-,28+,29-,30+,31?,32?,34-,38?,39?,40?/m0/s1
Stored Murcko scaffold
O([CH]C1c2ccccc2C([CH]OC3CC4CCC(C3)[NH2+]4)(c5ccccc5)CC1)C6CC7CCC(C6)[NH2+]7

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
52.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
600.832 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.185
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 · beta- Belladonnine dichloroethylate

  • BetaCell Transdifferentiation

    Dataset #11 · 3616789

  • Antifungal Pump Inhibitors

    Dataset #18 · 57264273