Molecule card · MolClass #14027

3067974

3067974: 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: 14027
InChIKey: XHZQTFKWGLCEBO-WNJJXGMVSA-N
Canonical SMILES: CC(=O)N4Cc5ccccc5(CC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C4(=O)))
Standard InChI: InChI=1S/C29H28N2O5/c1-20(33)31-19-24-11-6-5-10-23(24)18-29(28(31)34)26(21-8-3-2-4-9-21)36-27(30-29)22-12-14-25(15-13-22)35-17-7-16-32/h2-6,8-15,26,32H,7,16-19H2,1H3/t26-,29-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(N=C(OC2c3ccccc3)c4ccccc4)Cc5ccccc5C1

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.

3068594#13993
3068635#14004

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 88.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.029; 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 · 3067974