Molecule card · MolClass #18142

1975982

1975982: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18142
InChIKey: NJRQKWQIISDOKM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c4cc(n5ncc(C(=O)N3CCCCC3(C2CCCNC2))c5(n4))C(F)(F)F
Standard InChI: InChI=1S/C26H24F3N5O3/c1-36-21-9-8-16(12-22(21)37-2)19-13-23(26(27,28)29)34-24(32-19)18(15-31-34)25(35)33-11-4-3-7-20(33)17-6-5-10-30-14-17/h5-6,8-10,12-15,20H,3-4,7,11H2,1-2H3
Stored Murcko scaffold: n1cccc(c1)C2N([CH]c3cnn4ccc(nc34)-c5ccccc5)CCCC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.008; 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 · 1975982