Molecule card · MolClass #14633

3622876

3622876: 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: 14633
InChIKey: OFNOMMCHUGTICR-JLRYTZRNSA-N
Canonical SMILES: O=C(CCCCC(=O)Nc1ccccc1(O))NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C36H40N4O6/c41-31-18-9-8-17-30(31)38-33(42)19-10-11-20-34(43)39-37-24-27-13-12-14-28(23-27)25-40-26-32(29-15-4-3-5-16-29)46-36(45)22-7-2-1-6-21-35(40)44/h1-5,8-9,12-18,23-24,32,41H,6-7,10-11,19-22,25-26H2,(H,38,42)(H,39,43)/b2-1+,37-24-/t32-/m1/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]CCCC[CH]Nc4ccccc4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.914; 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 · 3622876