Molecule card · MolClass #14305

3068032

3068032: 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: 14305
InChIKey: IEAIGZWGOFUXPL-LXANVCGNSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C4OC(=NC4(Cc2ccccc2)(C(=O)NCc3ccccc3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C33H31N5O4/c34-38-37-29-15-8-7-14-28(29)30-33(22-24-10-3-1-4-11-24,32(40)35-23-25-12-5-2-6-13-25)36-31(42-30)26-16-18-27(19-17-26)41-21-9-20-39/h1-8,10-19,30,39H,9,20-23H2,(H,35,40)/t30-,33-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCc3ccccc3)Cc4ccccc4)c5ccccc5

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.

3187093#13893
3068327#13920
3187283#13925
3186900#13929
3187464#13974
3186515#14065
3186659#14091
3186739#14099
3068667#14101

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.087; 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 · 3068032