Molecule card · MolClass #13855

3068591

3068591: 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: 13855
InChIKey: FDPPARLOLSQJSY-FRXZNQMISA-N
Canonical SMILES: OCc1ccc(cc1)C5C(C(=O)NCC(F)(F)F)c6ccccc6(C(=O)N5(CC34(CC2CC(CC(C2)C3)C4)))
Standard InChI: InChI=1S/C30H33F3N2O3/c31-30(32,33)16-34-27(37)25-23-3-1-2-4-24(23)28(38)35(26(25)22-7-5-18(15-36)6-8-22)17-29-12-19-9-20(13-29)11-21(10-19)14-29/h1-8,19-21,25-26,36H,9-17H2,(H,34,37)/t19?,20?,21?,25-,26+,29?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2N([CH]c3ccccc3C2)CC45CC6CC(CC(C6)C4)C5

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.

3068561#13850
3187273#13851
3068590#13854
3187275#13856

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.478; 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 · 3068591