Structure of molecule 14418

Molecule card · MolClass #14418

3070361

3070361: 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
14418
InChIKey
WEYAFYLRJLVKAL-UHFFFAOYSA-N
Canonical SMILES
CN2C(=O)C3C6C=C(c1ccc(CO)cc1)C(C3(C2(=O)))C(c4cccs4)N6(Cc5cccc(c5)OC(F)(F)F)
Standard InChI
InChI=1S/C29H25F3N2O4S/c1-33-27(36)24-21-13-20(18-9-7-16(15-35)8-10-18)23(25(24)28(33)37)26(22-6-3-11-39-22)34(21)14-17-4-2-5-19(12-17)38-29(30,31)32/h2-13,21,23-26,35H,14-15H2,1H3
Stored Murcko scaffold
[N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(c5sccc5)N3Cc6ccccc6

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
98.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
554.582 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.582
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 · 3070361