Molecule card · MolClass #16512

2074969

2074969: 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: 16512
InChIKey: YTAHIIKPOHDFFC-UHFFFAOYSA-N
Canonical SMILES: OC(CN1CCCN(CC1)c2nc(ns2)c3ccccc3)C(F)(F)F
Standard InChI: InChI=1S/C16H19F3N4OS/c17-16(18,19)13(24)11-22-7-4-8-23(10-9-22)15-20-14(21-25-15)12-5-2-1-3-6-12/h1-3,5-6,13,24H,4,7-11H2
Stored Murcko scaffold: n1sc(nc1-c2ccccc2)N3CCNCCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.177; 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 · 2074969