Molecule card · MolClass #13996

3068600

3068600: 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: 13996
InChIKey: YEOYFVNLECTHAH-GRKNLSHJSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C4OC(=NC4(Cc2ccccc2)(C(=O)N3CCCCC3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C31H33N5O4/c32-35-34-27-13-6-5-12-26(27)28-31(22-23-10-3-1-4-11-23,30(38)36-18-7-2-8-19-36)33-29(40-28)24-14-16-25(17-15-24)39-21-9-20-37/h1,3-6,10-17,28,37H,2,7-9,18-22H2/t28-,31-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]N3CCCCC3)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.

3187465#13976
3067559#14030
3186658#14090
3068577#14093
3186827#14108

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.383; 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 · 3068600