Molecule card · MolClass #18337

1383861

1383861: 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: 18337
InChIKey: GCDVMZVBAWWZLV-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)c1ccc(c(c1)NC(=O)c2cc(OC)c(OC)c(c2)OC)N3CC4CC(C3)C5CCCC(=O)N5(C4)
Standard InChI: InChI=1S/C32H38N4O6/c1-6-19(2)33-31(38)21-10-11-26(35-16-20-12-23(18-35)25-8-7-9-29(37)36(25)17-20)24(13-21)34-32(39)22-14-27(40-3)30(42-5)28(15-22)41-4/h7-11,13-15,19-20,23H,6,12,16-18H2,1-5H3,(H,33,38)(H,34,39)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccccc2N3CC4C5=CC=C[CH]N5CC(C3)C4

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.299; 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 · 1383861