Structure of molecule 14582

Molecule card · MolClass #14582

3574147

3574147: 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
14582
InChIKey
DFTSQOAMPUEUEV-UHFFFAOYSA-N
Canonical SMILES
Nc1ccc6c(c1)OC2=CC(=N)C=CC2=C6(c3ccc(cc3)CN4CCC5(CC4)(OCCO5))
Standard InChI
InChI=1S/C27H27N3O3/c28-20-5-7-22-24(15-20)33-25-16-21(29)6-8-23(25)26(22)19-3-1-18(2-4-19)17-30-11-9-27(10-12-30)31-13-14-32-27/h1-8,15-16,28H,9-14,17,29H2
Stored Murcko scaffold
O1c2ccccc2C(c3ccc(cc3)CN4CCC5(OCCO5)CC4)=c6ccccc16

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
80.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
441.523 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.354
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3574147