Molecule card · MolClass #15450

1177287

1177287: 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: 15450
InChIKey: LOTXDUWATXMTKQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN5C(=O)C(C(=O)NN2C(=O)c3ccccc3(NC2(Cc1ccccc1)))C(O)C4CCCCC45
Standard InChI: InChI=1S/C29H30N4O4/c1-18(2)17-32-23-15-9-7-13-21(23)26(34)25(29(32)37)27(35)31-33-24(16-19-10-4-3-5-11-19)30-22-14-8-6-12-20(22)28(33)36/h3-6,8,10-12,14,18,34H,7,9,13,15-17H2,1-2H3,(H,31,35)
Stored Murcko scaffold: N=1c2ccccc2[CH]N(N[CH]C=3[CH]NC4=C(C3)CCCC4)C1Cc5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.123; 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 · 1177287