Molecule card · MolClass #16796

3123406

3123406: 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: 16796
InChIKey: YOKILPGIQKGRPA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCc2c(C)nc3c(c(C)nn3(c2(C)))c4ccc(F)cc4
Standard InChI: InChI=1S/C26H32FN5O3/c1-5-35-26(34)31-14-12-21(13-15-31)29-23(33)11-10-22-16(2)28-25-24(17(3)30-32(25)18(22)4)19-6-8-20(27)9-7-19/h6-9,21H,5,10-15H2,1-4H3,(H,29,33)
Stored Murcko scaffold: n1cc(cn2ncc(-c3ccccc3)c12)CC[CH]NC4CC[N]CC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.27; 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 · 3123406