Structure of molecule 16416

Molecule card · MolClass #16416

1311205

1311205: 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
16416
InChIKey
VXNQCCUHWOYITA-UHFFFAOYSA-N
Canonical SMILES
CCC(=O)OC=5c1ccccc1C4=NC2C(C(=O)N(C)C(=O)N2(C))C(c3ccc(C)cc3)C4=5
Standard InChI
InChI=1S/C26H23N3O4/c1-5-18(30)33-23-17-9-7-6-8-16(17)22-20(23)19(15-12-10-14(2)11-13-15)21-24(27-22)28(3)26(32)29(4)25(21)31/h6-13,19H,5H2,1-4H3
Stored Murcko scaffold
N=1C=2N[CH]N[CH]C2C(c3ccccc3)C4=Cc5ccccc5C14

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
72.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
441.479 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.804
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 · 1311205