Molecule card · MolClass #13813

3012334

3012334: 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: 13813
InChIKey: SAAFUEUREOWPNB-GRTTZGFZSA-N
Canonical SMILES: COc1cccc(c1)C5Oc2ccc(cc2C(=NOC(C)c3cc(no3)c4c(C)cc(C)cc4(C))C5(O))OC
Standard InChI: InChI=1S/C31H32N2O6/c1-17-12-18(2)28(19(3)13-17)25-16-27(39-32-25)20(4)38-33-29-24-15-23(36-6)10-11-26(24)37-31(30(29)34)21-8-7-9-22(14-21)35-5/h7-16,20,30-31,34H,1-6H3/b33-29+/t20-,30-,31+/m0/s1
Stored Murcko scaffold: n1oc(cc1-c2ccccc2)CON=C3c4ccccc4OC(c5ccccc5)C3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.288; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3012334