Structure of molecule 14346

Molecule card · MolClass #14346

3069619

3069619: 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
14346
InChIKey
BJNPJNOQYSKECK-GGOHJUROSA-N
Canonical SMILES
OCCCN2C(=O)C4C5C(=O)OCCC=CC5(OC34(C=CCN(Cc1ccccc1)C(=O)C23))
Standard InChI
InChI=1S/C25H28N2O6/c28-14-7-13-27-21-23(30)26(16-17-8-2-1-3-9-17)12-6-11-25(21)20(22(27)29)19-18(33-25)10-4-5-15-32-24(19)31/h1-4,6,8-11,18-21,28H,5,7,12-16H2/t18-,19?,20+,21-,25?/m1/s1
Stored Murcko scaffold
[N]1[CH]C2C3[CH]OCCC=CC3OC42C=CCN([CH]C14)Cc5ccccc5

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
96.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
452.501 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.28
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 · 3069619