Structure of molecule 1513

Molecule card · MolClass #1513

Riboflavine

Riboflavine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
RiboflavineFlucanozole Synergizer · compound_name
HMDB00244Metabolite Likeness · compound_name
103566330Liver Toxcicity · compound_name
MolClass ID
1513
InChIKey
AUNGANRZJHBGPY-SCRDCRAPSA-N
Canonical SMILES
Cc2cc3N=C1C(=O)NC(=O)N=C1N(CC(O)C(O)C(O)CO)c3(cc2(C))
Standard InChI
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
Stored Murcko scaffold
N=1[CH]N[CH]C2=Nc3ccccc3NC12

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
155.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.365 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.403
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.

  • Flucanozole Synergizer

    Dataset #3 · Riboflavine

  • Metabolite Likeness

    Dataset #15 · HMDB00244

  • Liver Toxcicity

    Dataset #17 · 103566330