Structure of molecule 4112

Molecule card · MolClass #4112

1679-02-3

1679-02-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
4112
InChIKey
NCVWVTLOKLZLJY-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc4ccc2c5ccc1c(C)cccc1c5(ccc2c4(c3))
Standard InChI
InChI=1S/C24H18/c1-15-6-7-17-8-9-20-22-11-10-18-16(2)4-3-5-19(18)21(22)12-13-23(20)24(17)14-15/h3-14H,1-2H3
Stored Murcko scaffold
c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
306.401 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.96
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.

  • Toxicity Benchmark

    Dataset #5 · 1679-02-3

  • Ames Categorization

    Dataset #6 · 1679-02-3