Structure of molecule 2057

Molecule card · MolClass #2057

Lovastatin

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

5 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
LovastatinFlucanozole Synergizer · compound_name
103172458Liver Toxcicity · compound_name
855905Mitochondrial Fusion · compound_name
MolClass ID
2057
InChIKey
PCZOHLXUXFIOCF-BXMDZJJMSA-N
Canonical SMILES
CCC(C)C(=O)OC3CC(C)C=C2C=CC(C)C(CCC1CC(O)CC(=O)O1)C23
Standard InChI
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
Stored Murcko scaffold
O1[CH]CCCC1CCC2CC=CC3=CCCCC32

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
72.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.541 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.574
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 · Lovastatin

  • BetaCell Transdifferentiation

    Dataset #11 · 1607

  • Auto-fluorescence Prediction

    Dataset #13 · 1607

  • Liver Toxcicity

    Dataset #17 · 103172458

  • Mitochondrial Fusion

    Dataset #19 · 855905