Molecule card · MolClass #16166

1347770

1347770: 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: 16166
InChIKey: CRNDXEVHWDPJSJ-UHFFFAOYSA-N
Canonical SMILES: CCN2CC(C(=O)O)C(=O)c1c(N)c(F)c(c(F)c12)N3CCNCC3
Standard InChI: InChI=1S/C16H18F2N4O3/c1-2-21-7-8(16(24)25)15(23)9-12(19)10(17)14(11(18)13(9)21)22-5-3-20-4-6-22/h7,20H,2-6,19H2,1H3,(H,24,25)
Stored Murcko scaffold: C1=CNc2cc(ccc2[CH]1)N3CCNCC3

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.

LOPAC 01006#615
fleroxacin#1235
Norfloxacin#1602
70458-92-3#6043
lomefloxacin#9306
Cl.CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12#153980
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N1CCN(C)CC1.CS(O)(=O)=O#156101

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.962; 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 · 1347770