Structure of molecule 14345

Molecule card · MolClass #14345

3187316

3187316: 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
14345
InChIKey
CMWLHSODKLPPDU-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C2=CC(=CC(C1CC1)N(C)C=C2(C(=O)OC))c3ccc(CO)cc3
Standard InChI
InChI=1S/C22H25NO5/c1-23-12-19(22(26)28-3)18(21(25)27-2)10-17(11-20(23)16-8-9-16)15-6-4-14(13-24)5-7-15/h4-7,10-12,16,20,24H,8-9,13H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C=2C=CC=CNC(C2)C3CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
76.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.438 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.153
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 · 3187316