Molecule card · MolClass #14452

3070119

3070119: 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: 14452
InChIKey: HCCGUVYZWMJOFX-QQTULTPQSA-N
Canonical SMILES: COP(=O)(N=C3CC(CCCO)=CC(C1CC1)N3(Cc2cccc(c2)OC(F)(F)F))OC
Standard InChI: InChI=1S/C21H28F3N2O5P/c1-29-32(28,30-2)25-20-13-15(6-4-10-27)12-19(17-8-9-17)26(20)14-16-5-3-7-18(11-16)31-21(22,23)24/h3,5,7,11-12,17,19,27H,4,6,8-10,13-14H2,1-2H3/b25-20-
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]CC=CC2C3CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.576; 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 · 3070119