Structure of molecule 14427

Molecule card · MolClass #14427

3070502

3070502: 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
14427
InChIKey
UAONLOSOQDSSEX-UHFFFAOYSA-N
Canonical SMILES
CN5C2C=C(c1ccc(CO)cc1)C(C3C(=O)N(C(N)=O)C(=O)C23)C5(c4cccs4)
Standard InChI
InChI=1S/C22H21N3O4S/c1-24-14-9-13(12-6-4-11(10-26)5-7-12)16(19(24)15-3-2-8-30-15)18-17(14)20(27)25(21(18)28)22(23)29/h2-9,14,16-19,26H,10H2,1H3,(H2,23,29)
Stored Murcko scaffold
[N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(N3)c5sccc5

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
132.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
423.487 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.555
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 · 3070502