Molecule card · MolClass #17491

3119173

3119173: 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: 17491
InChIKey: JVQVZXCLPFJHGS-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1CCNCC1)c2cc3NC(CC(n3(n2))C(F)(F)F)c4ccco4
Standard InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)15-8-12(14-2-1-7-28-14)24-16-9-13(25-26(15)16)17(27)23-10-11-3-5-22-6-4-11/h1-7,9,12,15,24H,8,10H2,(H,23,27)
Stored Murcko scaffold: n1ccc(cc1)CN[CH]c2nn3c(c2)NC(c4occc4)CC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.354; 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 · 3119173