Structure of molecule 14608

Molecule card · MolClass #14608

3574325

3574325: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
14608
InChIKey
DOMSBTASFNYBMI-UHFFFAOYSA-N
Canonical SMILES
N=C1C=CC=5C(=C1)Oc2cc(ccc2C=5(c3ccc4ccccc4(c3)))N6CCCCC6
Standard InChI
InChI=1S/C28H24N2O/c29-22-10-12-24-26(17-22)31-27-18-23(30-14-4-1-5-15-30)11-13-25(27)28(24)21-9-8-19-6-2-3-7-20(19)16-21/h2-3,6-13,16-18,29H,1,4-5,14-15H2
Stored Murcko scaffold
O1c2ccccc2=C(c3ccc4ccccc4c3)c5ccc(cc15)N6CCCCC6

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
36.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.504 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.795
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 · 3574325