Structure of molecule 4465

Molecule card · MolClass #4465

NOCAS_M465

NOCAS_M465: 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
4465
InChIKey
YWMTVUUYOAIDBC-UHFFFAOYSA-N
Canonical SMILES
CC2OCCc1cc3c(cc12)C(C)(C)C(C)C3(C)(C)
Standard InChI
InChI=1S/C18H26O/c1-11-14-10-16-15(9-13(14)7-8-19-11)17(3,4)12(2)18(16,5)6/h9-12H,7-8H2,1-6H3
Stored Murcko scaffold
O1Cc2cc3c(cc2CC1)CCC3

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
9.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.399 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.335
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 · NOCAS_M465

  • Ames Categorization

    Dataset #6 · 1222-05-5