Molecule card · MolClass #13803

3132250

3132250: 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: 13803
InChIKey: XFDIELKKPAVQHU-NCXXJVAISA-N
Canonical SMILES: COC(=O)C5=C(C)N(Cc1ccccc1)C6=C3C(=O)N(c2ccccc2)C(=O)C3C(O)(C(=O)OC)C(=O)N6(C5(c4ccccc4))
Standard InChI: InChI=1S/C34H29N3O8/c1-20-24(31(40)44-2)27(22-15-9-5-10-16-22)37-28(35(20)19-21-13-7-4-8-14-21)25-26(34(43,32(37)41)33(42)45-3)30(39)36(29(25)38)23-17-11-6-12-18-23/h4-18,26-27,43H,19H2,1-3H3/t26-,27-,34+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3=C4N(C=CC(c5ccccc5)N4[CH]CC3[CH]2)Cc6ccccc6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 607.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.27; 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 · 3132250