Molecule card · MolClass #13853

3068563

3068563: 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: 13853
InChIKey: RBWBNIKJBDUFBR-BAIGKZHCSA-N
Canonical SMILES: OCc1ccc(cc1)C6C(C(=O)NCCN2CCOCC2)c7ccccc7(C(=O)N6(CC45(CC3CC(CC(C3)C4)C5)))
Standard InChI: InChI=1S/C34H43N3O4/c38-21-23-5-7-27(8-6-23)31-30(32(39)35-9-10-36-11-13-41-14-12-36)28-3-1-2-4-29(28)33(40)37(31)22-34-18-24-15-25(19-34)17-26(16-24)20-34/h1-8,24-26,30-31,38H,9-22H2,(H,35,39)/t24?,25?,26?,30-,31+,34?/m1/s1
Stored Murcko scaffold: O1CCN(CC1)CCN[CH]C2c3ccccc3[CH]N(CC45CC6CC(CC(C6)C4)C5)C2c7ccccc7

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.724 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.506; 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 · 3068563