Molecule card · MolClass #14456

3188506

3188506: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14456
InChIKey: HEHHKQUXGSGEMP-FVDSYPCUSA-N
Canonical SMILES: COP(=O)(N=C4CC(=CC(C1CC1)N4(Cc3c(c2ccccc2s3)Cl))c5ccc(CO)cc5)OC
Standard InChI: InChI=1S/C26H28ClN2O4PS/c1-32-34(31,33-2)28-25-14-20(18-9-7-17(16-30)8-10-18)13-22(19-11-12-19)29(25)15-24-26(27)21-5-3-4-6-23(21)35-24/h3-10,13,19,22,30H,11-12,14-16H2,1-2H3/b28-25-
Stored Murcko scaffold: s1c2ccccc2cc1CN3[CH]CC(=CC3C4CC4)c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.005 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.81; 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 · 3188506