Molecule card · MolClass #18456

1987298

1987298: 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: 18456
InChIKey: RETXOKBIQJGPFS-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc1ccc(cc1)N4C(=O)c2ccccc2N(CC(=O)Nc3cc(F)ccc3(F))C4(=O))NCC5CCCO5
Standard InChI: InChI=1S/C29H26F2N4O5/c30-19-9-12-23(31)24(15-19)33-27(37)17-34-25-6-2-1-5-22(25)28(38)35(29(34)39)20-10-7-18(8-11-20)14-26(36)32-16-21-4-3-13-40-21/h1-2,5-12,15,21H,3-4,13-14,16-17H2,(H,32,36)(H,33,37)
Stored Murcko scaffold: O1CCCC1CN[CH]Cc2ccc(cc2)N3[CH]c4ccccc4N([CH]3)C[CH]Nc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.725; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1987298