Structure of molecule 14420

Molecule card · MolClass #14420

3189529

3189529: 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
14420
InChIKey
KUZRHGGWURJVJU-UHFFFAOYSA-N
Canonical SMILES
CN1C(=O)C3C(C1(=O))C5C=C(c2ccc(CO)cc2)C3C(C4CC4)N5(C)
Standard InChI
InChI=1S/C21H24N2O3/c1-22-15-9-14(12-5-3-11(10-24)4-6-12)16(19(22)13-7-8-13)18-17(15)20(25)23(2)21(18)26/h3-6,9,13,15-19,24H,7-8,10H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(N3)C5CC5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
60.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.428 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.605
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 · 3189529