Structure of molecule 7088

Molecule card · MolClass #7088

119169-78-7

119169-78-7: 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

MolClass ID
7088
InChIKey
VAPSMQAHNAZRKC-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)NC(=O)C2CCC3C4CC=C1C=C(CCC1(C)C4(CCC23(C)))C(=O)O
Standard InChI
InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)
Stored Murcko scaffold
C1=CCCC2C1=CCC3C2CCC4CCCC43

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
66.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.567 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.236
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 · 119169-78-7