Molecule card · MolClass #14432

3187992

3187992: 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: 14432
InChIKey: KHRKPNOCPLIOPR-UHFFFAOYSA-N
Canonical SMILES: NC(=O)N1C(=O)C2C5C=C(CCCO)C(C2(C1(=O)))C(C3CC3)N5(Cc4cccc(c4)OC(F)(F)F)
Standard InChI: InChI=1S/C24H26F3N3O5/c25-24(26,27)35-15-5-1-3-12(9-15)11-29-16-10-14(4-2-8-31)17(20(29)13-6-7-13)19-18(16)21(32)30(22(19)33)23(28)34/h1,3,5,9-10,13,16-20,31H,2,4,6-8,11H2,(H2,28,34)
Stored Murcko scaffold: [N]1[CH]C2C3C=CC(C2[CH]1)C(N3Cc4ccccc4)C5CC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.908; 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 · 3187992