Structure of molecule 1304

Molecule card · MolClass #1304

Biotin

Biotin: 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
BiotinFlucanozole Synergizer · compound_name
103224231Liver Toxcicity · compound_name
47193878Antifungal Pump Inhibitors · compound_name
MolClass ID
1304
InChIKey
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Canonical SMILES
OC(=O)CCCCC1C2NC(=O)NC2(CS1)
Standard InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Stored Murcko scaffold
S1CC2N[CH]NC2C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
103.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
244.312 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.463
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 · Biotin

  • Liver Toxcicity

    Dataset #17 · 103224231

  • Antifungal Pump Inhibitors

    Dataset #18 · 47193878