Molecule card · MolClass #14339

3187304

3187304: 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: 14339
InChIKey: KXYGSTHZBCWBTC-ZIADKAODSA-N
Canonical SMILES: CN2C(CC(=CC2(C1CC1))c3ccc(CO)cc3)=NP(=O)(Oc4ccccc4)Oc5ccccc5
Standard InChI: InChI=1S/C28H29N2O4P/c1-30-27(23-16-17-23)18-24(22-14-12-21(20-31)13-15-22)19-28(30)29-35(32,33-25-8-4-2-5-9-25)34-26-10-6-3-7-11-26/h2-15,18,23,27,31H,16-17,19-20H2,1H3/b29-28-
Stored Murcko scaffold: N(=C1NC(C=C(c2ccccc2)C1)C3CC3)P(Oc4ccccc4)Oc5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.957; 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 · 3187304