Structure of molecule 1658

Molecule card · MolClass #1658

Metergoline

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

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
MetergolineFlucanozole Synergizer · compound_name
28693P.falciparum Sensitivity · compound_name
56422452Antifungal Pump Inhibitors · compound_name
855801Mitochondrial Fusion · compound_name
MolClass ID
1658
InChIKey
WZHJKEUHNJHDLS-QTGUNEKASA-N
Canonical SMILES
Cn5cc3CC2C(CC(CNC(=O)OCc1ccccc1)CN2(C))c4cccc5(c34)
Standard InChI
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
Stored Murcko scaffold
O([CH]NCC1CNC2Cc3c[nH]c4cccc(c43)C2C1)Cc5ccccc5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
46.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.518 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.103
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 · Metergoline

  • P.falciparum Sensitivity

    Dataset #8 · 28693

  • Antifungal Pump Inhibitors

    Dataset #18 · 56422452

  • Mitochondrial Fusion

    Dataset #19 · 855801