Molecule card · MolClass #16263

1966167

1966167: 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: 16263
InChIKey: LCNXZHBPSABSNU-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(C1CNCCC1C(F)(F)F)sc2C(=O)NNC(=O)c3csc(n3)C4CNCCN4
Standard InChI: InChI=1S/C19H12F3N7O2S2/c1-9-14(33-17(26-9)10-6-23-3-2-11(10)19(20,21)22)16(31)29-28-15(30)13-8-32-18(27-13)12-7-24-4-5-25-12/h2-8H,1H3,(H,28,30)(H,29,31)
Stored Murcko scaffold: n1ccnc(c1)-c2nc(cs2)[CH]NN[CH]c3sc(nc3)-c4cnccc4

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: 4; 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: 179.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.084; 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 · 1966167