Molecule card · MolClass #14318

3187127

3187127: 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: 14318
InChIKey: XETMEPNIFJGPFU-FLWNBWAVSA-N
Canonical SMILES: CN2C(CC(=CC2(c1cccs1))c3ccc(CO)cc3)=NP(=O)(Oc4ccccc4)Oc5ccccc5
Standard InChI: InChI=1S/C29H27N2O4PS/c1-31-27(28-13-8-18-37-28)19-24(23-16-14-22(21-32)15-17-23)20-29(31)30-36(33,34-25-9-4-2-5-10-25)35-26-11-6-3-7-12-26/h2-19,27,32H,20-21H2,1H3/b30-29-
Stored Murcko scaffold: N(=C1NC(C=C(c2ccccc2)C1)c3sccc3)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: 109.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.753; 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 · 3187127