Structure of molecule 6591

Molecule card · MolClass #6591

4914-30-1

4914-30-1: 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
6591
InChIKey
XXLZPUYGHQWHRN-UHFFFAOYSA-N
Canonical SMILES
CCC=4CN5CCc1cc(OC)c(cc1C5(CC=4(CC3NCCc2cc(OC)c(cc23)OC)))OC
Standard InChI
InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3
Stored Murcko scaffold
c1ccc2c(c1)CCNC2CC3=CCN4CCc5ccccc5C4C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
52.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
478.624 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.931
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 · 4914-30-1