Structure of molecule 23742

Molecule card · MolClass #23742

ZINC03038461

ZINC03038461: 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
ZINC03038461Metabolite Likeness · compound_name
MolClass ID
23742
InChIKey
BCCGGYLLQUJSEL-DBOINVBNSA-N
Canonical SMILES
CCC(C)N2C(=O)CN(C(=O)C2(c1ccc(C)cc1))C3CCC(C)CC3
Standard InChI
InChI=1S/C22H32N2O2/c1-5-17(4)24-20(25)14-23(19-12-8-16(3)9-13-19)22(26)21(24)18-10-6-15(2)7-11-18/h6-7,10-11,16-17,19,21H,5,8-9,12-14H2,1-4H3/t16?,17-,19?,21+/m0/s1
Stored Murcko scaffold
[N]1[CH]CN([CH]C1c2ccccc2)C3CCCCC3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
40.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.217
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 · ZINC03038461