Structure of molecule 23630

Molecule card · MolClass #23630

ZINC04029021

ZINC04029021: 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
ZINC04029021Metabolite Likeness · compound_name
MolClass ID
23630
InChIKey
RMPGUSXNDYXSIL-VHXCZSFDSA-N
Canonical SMILES
CCC4(C)(Oc1ccccc1C3OC(C)(C#CC[N+]2(C)(CCCCC2))CCC34)
Standard InChI
InChI=1S/C25H36NO2/c1-5-25(3)21-14-16-24(2,15-11-19-26(4)17-9-6-10-18-26)28-23(21)20-12-7-8-13-22(20)27-25/h7-8,12-13,21,23H,5-6,9-10,14,16-19H2,1-4H3/q+1/t21-,23+,24-,25-/m0/s1
Stored Murcko scaffold
C(#CC1OC2c3ccccc3OCC2CC1)C[NH+]4CCCCC4

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
18.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.56 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.578
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.

  • Metabolite Likeness

    Dataset #15 · ZINC04029021